PV-002286285846
  -OEChem-05062620033D

 47 50  0     1  0  0  0  0  0999 V2000
    7.7176   28.8899    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749   28.5484    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016   27.4242    2.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7812   28.0287    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4078   26.7061   -6.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017   29.9748   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9752   25.8844   -5.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4800   29.0557   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6113   28.6442   -3.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587   29.2416    2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809   26.7911    3.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7722   28.0195   -5.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   28.7985    4.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497   27.2751    4.2522 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5007   26.5000    3.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911   29.2416   -2.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6663   28.4423   -2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819   28.0782   -0.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490   29.9848   -1.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9835   26.4898   -4.2510 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4849   27.7712   -4.3737 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6250   24.5496   -5.7113 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5858   30.7854    0.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4446   29.5521   -3.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8702   26.8138    1.8700 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5185   26.4726   -7.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   30.3232    2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924   29.0465    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   25.6988    3.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6409   27.0168    4.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8319   28.2651   -5.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1529   28.8489   -6.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828   29.3385    4.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955   29.1159    4.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3564   27.0759    5.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   26.6676    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024   26.8372    3.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   25.4351    3.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6235   30.3084   -2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8501   28.9504   -3.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4766   27.3694   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1841   28.7910   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3827   30.7099   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0611   25.9594   -3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2094   24.1060   -4.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4411   23.9780   -5.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9351   24.4572   -6.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  2  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
  5 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  CHG  1  22   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CC=CN4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
XJLIBXVHOSLOSW-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-002286285846

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)N2CC=C(N)N2)=N1

> <Molecular Weight (Calculated)>
360.450000000000

> <TPSA (Calculated)>
105.729995727539

> <Complexity (Calculated)>
0.621266722679

> <XLogP (Calculated)>
1.230000000000

> <Chemgauss4>
-21.131931304932

> <Predicted Score>
-15.659478187561

> <QED>
0.764000000000

> <TPSA>
104.110000000000

> <FSP3>
0.471000000000

> <sLogP>
1.189000000000

> <MW>
359.455000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
1

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
1

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
3

> <HBA>
6

> <HAC>
25

> <reaction>
527

> <reagent2>
31878

> <reagent1>
3277359

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1448582569
  -OEChem-05062620033D

 41 43  0     0  0  0  0  0  0999 V2000
    4.7497   29.0788    3.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228   28.0648    4.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917   29.5012    2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   27.4418    3.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0308   23.0550    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334   28.1606    1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7308   28.8878    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7211   29.0574    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799   27.8743    2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3089   24.2184    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9897   23.3277   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7167   29.9788   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1611   24.5376    1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2924   25.9473    1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0295   22.4211   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2172   26.4101    2.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8887   24.5669   -0.8076 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8576   25.0833   -0.1173 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3978   27.4513    2.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8076   29.9729   -1.1306 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6421   25.8121    1.5449 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5684   26.1669    2.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7810   30.7922   -0.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7350   23.6772    2.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0183   25.4498    0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   29.5483    3.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301   27.7525    4.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091   30.2929    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123   26.6528    4.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8847   22.1419    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6614   27.9675    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6613   21.8373   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9321   22.9661   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3738   21.7029   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6066   25.5381    3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6508   26.7700    3.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5812   26.0374   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668   29.3208   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8631   30.5998   -1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0459   26.4722    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7762   26.5817    3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 20  1  0  0  0  0
 12 23  2  0  0  0  0
 13 21  1  0  0  0  0
 13 24  2  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 14 25  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)ccn2CCNNCc3ccn[nH]3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCCCC2CCC3C2CCCC3

> <InChiKey>
ALSUOBZGZCXKQU-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1448582569

> <Original SMILES>
CC1=NNC(C(=O)NNC(=O)CN2C=C(C(N)=O)C3=CC=CC=C32)=C1

> <Molecular Weight (Calculated)>
340.340000000000

> <TPSA (Calculated)>
134.899993896484

> <Complexity (Calculated)>
0.430674284697

> <XLogP (Calculated)>
-0.160000000000

> <Chemgauss4>
-20.257167816162

> <Predicted Score>
-11.543920516968

> <QED>
0.506000000000

> <TPSA>
134.900000000000

> <FSP3>
0.125000000000

> <sLogP>
0.233000000000

> <MW>
340.343000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
2

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
2

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
4

> <HBA>
5

> <HAC>
25

> <reaction>
527

> <reagent2>
2013950

> <reagent1>
197439

> <lead-like>
True

> <LILLY>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
True

$$$$
Z4422588239
  -OEChem-05062620033D

 50 53  0     1  0  0  0  0  0999 V2000
    7.6871   29.2368    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895   29.0075    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3803   27.9435    2.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7298   28.3301    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5479   30.2572   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243   29.1835   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7036   28.4996   -3.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940   29.7913    2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860   27.4220    3.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   29.0573    3.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2721   27.2775   -5.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6528   26.3980   -4.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224   28.4595    4.3881 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1170   26.3299   -5.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061   27.8280    5.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786   29.2449   -2.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7175   28.4219   -2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5120   24.9609   -6.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6644   28.2692   -0.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5253   30.1525   -1.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5420   27.5347   -4.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2879   24.1738   -6.7546 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6705   31.1141   -0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5688   29.3730   -3.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7472   27.2220    1.7890 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384   30.7567    2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   29.9970    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456   26.4928    3.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5725   27.1797    4.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818   29.7550    3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086   28.2526    2.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2442   26.8104   -5.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3844   28.1534   -6.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5947   26.6337   -4.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9442   25.5605   -3.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172   29.2774    4.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3991   26.8094   -6.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035   27.0113    5.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487   28.5744    5.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739   27.4402    6.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7505   30.2961   -2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9567   28.9009   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4863   27.3676   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2185   28.8236   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0955   24.4055   -5.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0669   25.0312   -7.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069   30.8201   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259   24.7071   -7.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8105   23.9191   -5.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5105   23.3056   -7.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  2  0  0  0  0
  6 16  1  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  1  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 22  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  CHG  1  22   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CCC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCC(C3)CCCC4CCC4

> <InChiKey>
OFOFLVAULNKMJD-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z4422588239

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)N2CC(CN)C2)=N1

> <Molecular Weight (Calculated)>
361.480000000000

> <TPSA (Calculated)>
93.699996948242

> <Complexity (Calculated)>
0.564357042313

> <XLogP (Calculated)>
0.520000000000

> <Chemgauss4>
-19.958797454834

> <Predicted Score>
-15.365813255310

> <QED>
0.863000000000

> <TPSA>
92.080000000000

> <FSP3>
0.611000000000

> <sLogP>
1.459000000000

> <MW>
360.483000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
3

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
3

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
2

> <HBA>
5

> <HAC>
25

> <reaction>
240690

> <reagent2>
31878

> <reagent1>
8186142

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-005188781701
  -OEChem-05062620033D

 42 45  0     1  0  0  0  0  0999 V2000
    5.5096   27.4782    4.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884   28.4550    4.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7310   26.9991    4.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5204   26.4823    2.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4762   26.5585    1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   28.9868    2.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871   28.2586    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2246   27.5197    3.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3817   27.3056    2.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3101   27.4318    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4752   28.4909    2.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2541   28.1613    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2879   28.2801   -1.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5027   28.0584   -2.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0071   26.5507   -6.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383   25.8274   -5.4322 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7749   25.1935   -5.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6638   26.3195   -4.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823   27.4809   -0.8096 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920   26.7691   -3.2697 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6025   24.0597   -6.4226 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.4906   29.1168   -2.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2480   29.0059   -2.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993   28.8779    1.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189   27.0829    5.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   28.8086    4.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800   26.2400    4.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6640   25.7979    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3563   25.9216    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041   29.7442    2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0421   28.9423   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5650   27.4054   -5.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0450   26.6391   -7.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9281   25.4305   -6.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1795   25.1491   -4.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2049   25.5028   -3.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3526   27.1575   -4.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0858   26.8542   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8780   26.0941   -3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2898   24.0807   -7.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6656   24.0562   -6.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166   23.1560   -5.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 24  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  2  0  0  0  0
 14 20  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  6  0  0  0
 17 35  1  6  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  CHG  1  21   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c3ccc(cc3o2)NCCNCC4CC4

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCC(C3)CCCCCC4CC4

> <InChiKey>
KVOUNNDPDJMDOE-IINYFYTJSA-N,KVOUNNDPDJMDOE-YGRLFVJLSA-N

> <Type>
S

> <Molecule ID>
PV-005188781701

> <Original SMILES>
N[C@@H]1C[C@H]1CNC(=O)C(=O)NC1=CC=C2C(=C1)OC1=CC=CC=C12 |&1:1,3|

> <Molecular Weight (Calculated)>
324.350000000000

> <TPSA (Calculated)>
98.979995727539

> <Complexity (Calculated)>
0.596228301525

> <XLogP (Calculated)>
1.350000000000

> <Chemgauss4>
-19.885816574097

> <Predicted Score>
-16.952501296997

> <QED>
0.642000000000

> <TPSA>
97.360000000000

> <FSP3>
0.222000000000

> <sLogP>
1.988000000000

> <MW>
323.352000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
4

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
4

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
3

> <HBA>
4

> <HAC>
24

> <reaction>
273462

> <reagent2>
700014

> <reagent1>
25877850

> <lead-like>
True

> <NIH>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1687261955
  -OEChem-05062620033D

 57 60  0     1  0  0  0  0  0999 V2000
    7.7525   29.0492    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9265   28.8363    1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   27.7831    2.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8214   28.1681    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6132   30.0265   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6597   28.9915   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2647   27.6352   -3.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   29.5847    2.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7843   27.2917    3.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608   29.3148    3.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1396   25.3836   -7.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3467   25.4933   -8.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3184   26.8342   -6.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383   27.8141    3.9823 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1252   25.6986   -6.2752 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8153   27.5574    5.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0631   27.5846   -9.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6486   29.0463   -2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2279   27.6634   -2.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7594   26.0629   -4.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7920   28.1067   -0.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6307   29.9261   -1.3654 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7685   26.3566   -3.9806 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1957   26.4282   -8.3429 N   0  3  1  0  0  0  0  0  0  0  0  0
    6.7002   30.8432   -0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6019   28.6283   -4.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2852   24.5635   -6.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155   27.0884    1.9278 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303   30.6624    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747   29.2776    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7804   26.1954    3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3962   27.6430    4.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138   29.8800    4.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425   29.6920    3.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746   24.3843   -7.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9519   26.1205   -7.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9405   25.9020   -9.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9020   24.5377   -8.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3038   26.9329   -6.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8521   27.7903   -6.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967   27.2665    3.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314   28.0879    6.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478   26.4910    5.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874   27.9071    5.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9730   28.1827   -9.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9400   27.1846  -10.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1875   28.1619   -8.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4413   29.7298   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504   29.4596   -3.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7293   27.3263   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4402   26.9387   -2.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3776   25.2214   -4.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3948   26.9488   -5.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6048   30.5755   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4224   25.5998   -3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3324   25.8735   -8.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6586   24.8064   -5.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4 21  1  0  0  0  0
  4 28  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  2  0  0  0  0
  6 18  1  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
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 11 12  1  0  0  0  0
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 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  6  0  0  0
 15 20  1  0  0  0  0
 15 27  1  6  0  0  0
 17 24  1  6  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  CHG  1  24   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCNCC4CC[NH2+]C4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
RVYMEYWJAPPPOV-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1687261955

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)NCC2(O)CCN(C)C2)=N1

> <Molecular Weight (Calculated)>
405.530000000000

> <TPSA (Calculated)>
99.519989013672

> <Complexity (Calculated)>
0.743580222130

> <XLogP (Calculated)>
0.460000000000

> <Chemgauss4>
-19.829277038574

> <Predicted Score>
-11.905147552490

> <QED>
0.696000000000

> <TPSA>
98.320000000000

> <FSP3>
0.650000000000

> <sLogP>
1.225000000000

> <MW>
404.536000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
5

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
5

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
6

> <HAC>
28

> <reaction>
22

> <reagent2>
31878

> <reagent1>
27210469

> <PPI_modulators>
True

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2350951609
  -OEChem-05062620033D

 59 62  0     1  0  0  0  0  0999 V2000
    4.3532   28.7209    4.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   27.7322    4.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   29.3212    2.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463   27.3191    4.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401   28.9135    2.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043   27.9138    3.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8678   28.6327    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9350   28.5613    1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1033   27.8134    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9254   29.4706   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157   28.1544   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4157   28.3419   -4.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7354   28.8178   -3.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7489   29.1597   -5.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2735   28.8947   -3.6498 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2136   30.2957    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9536   26.7063    2.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4451   29.8304   -2.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0284   29.8243   -7.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2706   28.8582   -5.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9809   29.2881   -8.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497   29.3238    1.3467 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9867   27.7065    2.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0552   29.1873   -1.5358 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9705   30.3326   -1.1841 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.3395   29.4126   -5.0808 N   0  3  2  0  0  0  0  0  0  0  0  0
   10.4175   26.9924    1.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7858   30.2362   -9.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935   29.0205    4.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215   27.2830    5.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215   30.0800    2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159   26.5545    4.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8773   28.5930   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0044   27.2927   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4980   28.4968   -4.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2256   27.2735   -4.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8900   28.1243   -2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1210   29.8010   -2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2169   30.1425   -5.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7122   28.6432   -6.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8259   27.8964   -3.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174   31.3055    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989   30.0938   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157   30.2285    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7120   25.7537    2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9590   27.0326    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9274   26.5702    3.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379   30.7287   -2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5389   30.1190   -3.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9614   30.0144   -7.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7040   30.8007   -6.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6242   27.8845   -6.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3785   28.7249   -5.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0254   29.1289   -7.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3084   28.3438   -8.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1667   30.4361   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403   30.8916   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2123   30.4338   -5.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1147   29.8650   -9.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  1  0  0  0
 15 26  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 26  1  1  0  0  0
 21 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  CHG  2  25   1  26   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)NC(=C3CCN(C3)CC4CCC[NH2+]4)N2

> <Bemis Murcko SMILES>
C1CCC(C1)CC2CCC(C2)C3CC4CCCCC4C3

> <InChiKey>
RTDZBQOGHDKZPM-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z2350951609

> <Original SMILES>
CN1C(=C2C(=N)N(CC3CCCN3CCCO)CC2=O)N(C)C2=CC=CC=C21

> <Molecular Weight (Calculated)>
385.500000000000

> <TPSA (Calculated)>
77.050003051758

> <Complexity (Calculated)>
0.801677703857

> <XLogP (Calculated)>
0.720000000000

> <Chemgauss4>
-19.787992477417

> <Predicted Score>
-11.859215736389

> <QED>
0.751000000000

> <TPSA>
74.110000000000

> <FSP3>
0.524000000000

> <sLogP>
1.493000000000

> <MW>
383.496000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
6

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
6

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
2

> <HBA>
6

> <HAC>
28

> <reaction>
1070

> <reagent2>
14518

> <reagent1>
3851753

> <lead-like>
True

> <LILLY>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z5336046776
  -OEChem-05062620033D

 53 56  0     1  0  0  0  0  0999 V2000
    7.3519   29.1590    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829   28.9173    2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681   27.8221    2.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3936   28.2560    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1809   30.1836   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1506   29.1389   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5841   27.8283   -3.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3809   29.6779    2.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5095   27.2919    3.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295   29.3570    3.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6496   27.2305   -7.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0345   25.7640   -7.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   27.8415    4.2255 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2040   26.0045   -6.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334   27.5378    5.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8363   25.0851   -4.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   29.2181   -2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6089   27.8338   -2.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9726   26.2730   -5.2398 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3103   28.2122   -0.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1436   30.0995   -1.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0438   26.5477   -4.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0561   26.5847   -8.5245 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2872   31.0232   -0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9122   28.8393   -4.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4304   27.1219    1.9577 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   30.7565    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   29.4186    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   26.1957    3.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   27.5931    4.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319   29.8777    4.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308   29.7511    4.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5715   27.3895   -7.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800   28.1741   -7.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0349   26.2099   -7.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0837   24.7293   -8.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951   27.3392    3.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4387   25.2289   -6.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005   28.0227    6.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   26.4628    5.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206   27.9077    5.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2228   24.1880   -4.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3629   25.2832   -3.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5834   24.8579   -5.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9047   29.8691   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5458   29.6797   -3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1494   27.4468   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7913   27.1384   -2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6062   27.1568   -5.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929   30.7817   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7099   25.7752   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3068   26.0340   -8.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4684   27.2217   -9.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  2  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  6  0  0  0
 14 19  1  0  0  0  0
 16 19  1  1  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCNCC4C[NH2+]C4)CCCC3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCC(C3)CCCCCC4CCC4

> <InChiKey>
SGVVWMITYCSECC-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z5336046776

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)NC(C)C2CNC2)=N1

> <Molecular Weight (Calculated)>
375.510000000000

> <TPSA (Calculated)>
91.459999084473

> <Complexity (Calculated)>
0.638951718807

> <XLogP (Calculated)>
1.340000000000

> <Chemgauss4>
-19.758457183838

> <Predicted Score>
-13.394613265991

> <QED>
0.744000000000

> <TPSA>
86.880000000000

> <FSP3>
0.632000000000

> <sLogP>
1.766000000000

> <MW>
374.510000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
7

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
7

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
5

> <HAC>
26

> <reaction>
240690

> <reagent2>
31878

> <reagent1>
10516918

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z5321684212
  -OEChem-05062620033D

 42 45  0     1  0  0  0  0  0999 V2000
    7.4183   27.5555    3.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6054   27.3920    4.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159   29.2698    3.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2763   30.3733   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1312   28.5900    2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7269   29.0351    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367   29.4223    2.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214   28.2374    4.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836   30.1175    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141   28.6558    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4128   25.8252    3.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6410   25.4638    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3752   26.2123    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8008   27.7076    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1161   26.2555    1.7815 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9865   24.6731    2.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032   30.8359   -0.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0880   29.3394   -0.9327 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715   30.3384    1.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6173   27.5928    0.5584 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.8105   26.5138    4.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5738   26.0742    1.9766 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.5524   24.9483    3.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589   28.0587    5.5619 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584   26.8852    2.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233   26.5961    4.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712   29.9271    3.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223   30.9011   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4276   24.4129    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3745   25.5051   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   26.1201   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869   25.8291    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5951   28.3347    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119   28.1755    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4472   24.3427    3.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7256   24.0627    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646   24.6710    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770   31.0679    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5201   27.2328    4.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4228   26.3320    5.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0743   26.4034    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8936   26.6816    2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  8  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 17  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 24  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  2  0  0  0  0
 10 20  1  6  0  0  0
 11 15  1  6  0  0  0
 11 21  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 16 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  CHG  1  22   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c3c([nH]2)ncnc3N4CCCC4

> <Bemis Murcko SMILES>
C1CCC(C1)C2CCCC3C2C4CCCCC4C3

> <InChiKey>
JDHPBDKFZNKXQF-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z5321684212

> <Original SMILES>
CNC1(C(N)=O)CCN(C2=NC=NC3=C2C2=CC=C(F)C=C2N3)C1

> <Molecular Weight (Calculated)>
329.350000000000

> <TPSA (Calculated)>
104.510002136230

> <Complexity (Calculated)>
0.628344893456

> <XLogP (Calculated)>
0.300000000000

> <Chemgauss4>
-19.752565383911

> <Predicted Score>
-12.213305473328

> <QED>
0.663000000000

> <TPSA>
99.930000000000

> <FSP3>
0.312000000000

> <sLogP>
0.904000000000

> <MW>
328.351000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
8

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
8

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
3

> <HBA>
5

> <HAC>
24

> <reaction>
27

> <reagent2>
22811400

> <reagent1>
26559145

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2441411843
  -OEChem-05062620033D

 55 57  0     1  0  0  0  0  0999 V2000
    7.5055   29.1932    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712   28.9259    1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982   27.9086    2.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117   28.3591    0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458   30.1869   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4351   29.2383   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1325   28.0273   -3.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   29.6316    2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815   27.3654    3.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   28.8598    3.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213   28.3425    4.5186 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6977   27.6721    5.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0741   26.8007   -4.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4367   29.3491   -2.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807   27.9959   -2.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2691   24.7987   -5.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6187   25.0975   -5.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2257   23.3712   -6.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7118   26.5374   -4.7761 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5939   28.3488   -0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3737   30.1359   -1.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6955   26.7748   -3.7913 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9237   23.1403   -7.1587 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4126   30.9813   -0.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4336   29.0420   -4.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6433   27.2733    2.0790 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639   30.6239    2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   29.7790    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168   26.3981    3.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476   27.1882    4.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277   29.5128    3.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996   28.0100    2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380   29.2055    4.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   26.8103    5.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   28.3776    6.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534   27.3422    6.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2530   26.1162   -3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8782   26.6592   -4.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1428   27.8226   -3.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1954   30.0630   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9346   29.7505   -3.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5840   27.6693   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3288   27.2406   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4625   24.9501   -5.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0930   25.4992   -6.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7627   24.4015   -4.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4261   24.9044   -6.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0043   23.1856   -7.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3027   22.6345   -5.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5687   27.2385   -5.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3460   30.7898   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3757   25.9963   -3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8210   22.1574   -7.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8395   23.7149   -8.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   23.3773   -6.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  2  0  0  0  0
  6 14  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 19  1  1  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc[nH]1)CCCC3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCCC3

> <InChiKey>
MSFYBXBYXSIDBQ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z2441411843

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)NC(C)CCCN)=N1

> <Molecular Weight (Calculated)>
377.520000000000

> <TPSA (Calculated)>
102.489997863770

> <Complexity (Calculated)>
0.602258503437

> <XLogP (Calculated)>
2.050000000000

> <Chemgauss4>
-19.626091003418

> <Predicted Score>
-14.250018119812

> <QED>
0.690000000000

> <TPSA>
100.870000000000

> <FSP3>
0.632000000000

> <sLogP>
2.286000000000

> <MW>
376.526000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
9

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
9

> <Design Unit ID>
1

> <RotBonds>
7

> <HBD>
3

> <HBA>
5

> <HAC>
26

> <reaction>
270006

> <reagent2>
31878

> <reagent1>
11269667

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1504158069
  -OEChem-05062620033D

 64 67  0     0  0  0  0  0  0999 V2000
    4.5784   28.2170    4.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273   27.3564    4.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   28.8153    2.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187   27.0726    4.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765   28.5355    2.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1351   27.6654    3.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1766   28.4996    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322   28.3602    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5005   27.8346    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1684   29.2831   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3008   28.2151   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8243   27.8592   -6.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002   27.6979   -6.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8147   29.2782   -5.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2756   29.1181   -5.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2007   27.4914   -7.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424   29.8346    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4215   26.7100    2.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2477   25.7587   -8.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2743   25.1246   -6.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6875   29.7365   -2.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6025   28.8303   -3.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9640   28.9764    1.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3538   27.5688    2.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3417   29.1081   -1.5441 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268   30.0098   -1.2945 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9075   29.4645   -4.9494 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1901   26.0639   -7.4907 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8862   27.0959    1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788   28.4176    4.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708   26.9053    5.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331   29.4743    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603   26.4057    4.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1955   28.7776   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5098   27.3414   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5177   27.1585   -5.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   27.7890   -7.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661   27.5172   -6.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1991   26.9844   -5.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0028   30.0013   -6.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8600   29.5310   -5.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9989   29.2620   -4.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4995   29.8386   -6.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4180   28.0609   -7.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152   30.8866    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7770   29.6353   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608   29.6361    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3085   25.7141    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3891   27.1405    2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3810   26.6208    3.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2213   25.9448   -8.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1424   24.7107   -8.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0831   26.4179   -9.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2294   25.2986   -5.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4376   25.3458   -5.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2119   24.1043   -6.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603   30.7037   -2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7608   29.9185   -3.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1243   27.8701   -3.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5622   28.6609   -3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2999   30.0432   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1533   30.5349   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9385   30.5104   -4.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2815   25.8811   -7.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 28  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
M  CHG  3  26   1  27   1  28   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)NC(=C3CCN(C3)CC[NH+]4CCCCC4)N2

> <Bemis Murcko SMILES>
C1CCC(CC1)CCC2CCC(C2)C3CC4CCCCC4C3

> <InChiKey>
ORWXOPCHJOTHLB-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1504158069

> <Original SMILES>
CN1C(=C2C(=N)N(CCN3CCC(N(C)C)CC3)CC2=O)N(C)C2=CC=CC=C21

> <Molecular Weight (Calculated)>
399.550000000000

> <TPSA (Calculated)>
61.259998321533

> <Complexity (Calculated)>
0.660790026188

> <XLogP (Calculated)>
1.220000000000

> <Chemgauss4>
-19.593290328979

> <Predicted Score>
-12.374243736267

> <QED>
0.782000000000

> <TPSA>
57.120000000000

> <FSP3>
0.545000000000

> <sLogP>
1.672000000000

> <MW>
396.539000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
10

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
10

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
1

> <HBA>
6

> <HAC>
29

> <reaction>
1070

> <reagent2>
14518

> <reagent1>
3881936

> <lead-like>
True

> <LILLY>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1723976299
  -OEChem-05062620033D

 51 53  0     1  0  0  0  0  0999 V2000
    5.7389   28.8068    2.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   28.5137    3.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8383   28.3090    1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905   27.7160    4.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4807   26.1948    3.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7799   27.5026    2.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9798   26.8458    1.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847   27.2253    3.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1295   28.0469   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4171   28.9217   -7.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793   28.0049   -7.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8210   29.1941   -6.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1829   28.6058   -6.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7675   30.1476   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6020   26.8555    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622   29.5403   -3.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7948   28.9358   -3.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7978   27.8088    0.4312 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6322   26.4294    4.0901 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6081   29.1976   -1.6378 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0361   29.3384   -5.3440 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9795   27.1856    1.1103 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.8415   27.2368   -1.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   29.4288    1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7084   28.9109    4.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555   28.5458    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585   27.4892    5.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3633   25.5846    3.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7759   29.8514   -8.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6993   28.4561   -8.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2148   26.9913   -7.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3029   27.9479   -8.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2378   30.1162   -6.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375   28.3415   -5.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5853   27.8491   -5.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9472   29.3546   -6.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4006   30.9169   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   30.6250   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019   29.6164   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9036   25.8277    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8402   27.1032   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8603   29.1841   -3.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8531   30.6313   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   29.3038   -3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8012   27.8419   -3.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6522   28.7575    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562   26.0707    5.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853   30.3381   -5.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6896   26.3578    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4028   27.8502    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6779   26.9107    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  1  0  0  0
 19 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  CHG  2  21   1  22   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c(c[nH]2)CCCNCC[NH+]3CCCC3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCCCCC2CCC3C2CCCC3

> <InChiKey>
VSDYGQHZWWHJFV-MRXNPFEDSA-N

> <Type>
S

> <Molecule ID>
Z1723976299

> <Original SMILES>
CN(CCN1CCCC1)C(=O)[C@H](N)CC1=CNC2=CC=CC=C12

> <Molecular Weight (Calculated)>
316.440000000000

> <TPSA (Calculated)>
68.180000305176

> <Complexity (Calculated)>
0.460930764675

> <XLogP (Calculated)>
1.290000000000

> <Chemgauss4>
-19.547578811646

> <Predicted Score>
-13.868787765503

> <QED>
0.851000000000

> <TPSA>
65.360000000000

> <FSP3>
0.500000000000

> <sLogP>
1.592000000000

> <MW>
314.433000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
11

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
11

> <Design Unit ID>
1

> <RotBonds>
6

> <HBD>
2

> <HBA>
3

> <HAC>
23

> <reaction>
240690

> <reagent2>
86532

> <reagent1>
2048087

> <350/3_lead-like>
True

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z3606098964
  -OEChem-05062620033D

 52 56  0     1  0  0  0  0  0999 V2000
   12.7011   22.7703   -7.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5090   22.5377   -6.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6383   29.0354    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437   28.8458    1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3648   27.8401    2.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7329   28.1857    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6402   24.5616   -6.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4461   29.9624   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5050   28.9540   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7413   28.3203   -3.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   29.5712    2.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   27.3840    4.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026   29.3496    3.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7918   26.1220   -4.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4435   26.9506   -5.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2889   25.9978   -5.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342   27.8679    4.2362 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8493   27.6547    5.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4678   28.9915   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7466   28.2633   -1.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6847   28.1140   -0.2026 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1762   24.0296   -7.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4526   23.6626   -5.5486 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4461   29.8532   -1.2660 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6469   27.2859   -3.9782 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069   30.7477   -0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5561   29.2372   -3.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7885   27.1626    2.1363 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4130   22.2222   -8.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1273   21.7285   -6.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964   30.6464    2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   29.2118    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236   26.2904    4.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4107   27.7886    4.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   29.9623    4.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   29.7018    3.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7248   26.3339   -3.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0896   25.3204   -3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3939   26.4774   -4.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101   27.7864   -5.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5623   26.5196   -6.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954   27.2721    3.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   28.2335    6.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   26.5999    5.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   27.9762    5.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6800   30.0457   -2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9756   28.5582   -3.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5737   27.2124   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2121   28.7531   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5347   24.4877   -7.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9505   23.7929   -4.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3835   30.4684   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6 21  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 19  1  0  0  0  0
  9 21  2  0  0  0  0
  9 24  1  0  0  0  0
 10 20  1  0  0  0  0
 10 25  1  0  0  0  0
 10 27  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 17 18  1  6  0  0  0
 19 20  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CC(C4)c5[nH]cc[nH+]5)CCCC3

> <Bemis Murcko SMILES>
C1CCC(C1)C2CC(C2)CCCC3CCC4C5CCCCC5CC4C3

> <InChiKey>
CHKDGIFIJBLXTG-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z3606098964

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)N2CC(C3=NC=CN3)C2)=N1

> <Molecular Weight (Calculated)>
398.500000000000

> <TPSA (Calculated)>
95.989997863770

> <Complexity (Calculated)>
0.650689125061

> <XLogP (Calculated)>
1.300000000000

> <Chemgauss4>
-19.546615600586

> <Predicted Score>
-14.425717353821

> <QED>
0.707000000000

> <TPSA>
94.740000000000

> <FSP3>
0.500000000000

> <sLogP>
2.391000000000

> <MW>
397.504000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
12

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
12

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
2

> <HBA>
5

> <HAC>
28

> <reaction>
22

> <reagent2>
31878

> <reagent1>
24575386

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2440217535
  -OEChem-05062620033D

 56 59  0     1  0  0  0  0  0999 V2000
    7.4693   29.1222    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589   28.8390    1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2127   27.8250    2.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5850   28.3026    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781   30.1185   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3633   29.2008   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6466   28.7611   -3.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909   29.5266    2.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   27.2682    3.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   28.7398    3.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3815   26.3927   -5.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5197   27.7831   -5.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7127   26.6297   -4.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   28.2291    4.4413 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9214   26.0416   -5.5710 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7680   27.5432    5.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6112   22.6346   -7.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3433   29.3296   -2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6355   28.6131   -2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6345   24.5531   -5.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5503   28.3092   -0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2895   30.0851   -1.3054 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6132   27.7788   -4.1265 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9088   24.0770   -7.0204 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3341   30.9011   -0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4307   29.7115   -3.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6542   27.2112    1.9412 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440   30.5204    2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367   29.6698    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692   26.2961    3.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4075   27.0974    4.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   29.3809    3.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   27.8857    2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6020   26.3815   -6.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0627   25.6948   -5.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413   28.0171   -4.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1781   28.5583   -5.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6778   26.9400   -4.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0131   25.9371   -3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765   29.0966    4.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2751   26.5704   -6.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456   26.6766    5.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   28.2375    5.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422   27.2181    6.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5624   22.4669   -6.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8029   22.4140   -8.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2682   22.0527   -6.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5324   30.3983   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776   28.9362   -3.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4855   27.5452   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0758   29.0623   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5863   24.3366   -5.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2801   23.9871   -4.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2394   30.7421   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8981   24.2522   -7.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3641   24.6373   -7.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  2  0  0  0  0
  6 18  1  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  6  0  0  0
 15 20  1  1  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 20 24  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  CHG  1  24   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CCCC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
OLDJVPSEEATJCJ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z2440217535

> <Original SMILES>
CNCC1CCN(C(=O)CCC2=NC3=C(C4=C(CC(C)CC4)S3)C(=O)N2)C1

> <Molecular Weight (Calculated)>
389.530000000000

> <TPSA (Calculated)>
82.669998168945

> <Complexity (Calculated)>
0.657098412514

> <XLogP (Calculated)>
1.510000000000

> <Chemgauss4>
-19.545444488525

> <Predicted Score>
-14.361527442932

> <QED>
0.822000000000

> <TPSA>
78.090000000000

> <FSP3>
0.650000000000

> <sLogP>
2.110000000000

> <MW>
388.537000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
13

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
1

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
2

> <HBA>
5

> <HAC>
27

> <reaction>
270006

> <reagent2>
31878

> <reagent1>
2231577

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1174143901
  -OEChem-05062620033D

 53 56  0     1  0  0  0  0  0999 V2000
    7.2995   29.1370    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   28.8678    2.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012   27.9011    2.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4423   28.3539    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0673   30.0884   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1776   29.2114   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8680   28.0501   -3.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   29.5263    2.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415   27.3722    4.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888   28.7517    3.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505   28.3088    4.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8822   25.9036   -7.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1180   25.0903   -8.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771   24.7937   -5.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8613   26.1464   -5.9875 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0549   22.8745   -7.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1457   29.3337   -2.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8457   28.0043   -2.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4858   26.5984   -4.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4005   28.3594   -0.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0739   30.0564   -1.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4837   26.8191   -3.6763 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0502   24.3581   -7.3277 N   0  3  2  0  0  0  0  0  0  0  0  0
    6.0960   30.8357   -0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1062   29.0579   -4.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5578   27.3132    2.2801 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4407   30.5409    2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   29.6170    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097   26.3804    4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3270   27.2571    4.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   29.3775    4.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   27.8649    3.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8954   27.8022    5.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149   29.1970    5.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7349   25.3246   -6.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2663   26.8377   -7.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5918   25.7266   -8.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7517   24.3700   -8.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7923   24.0539   -5.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742   24.8388   -5.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1393   26.9051   -6.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0155   22.4970   -7.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2305   22.4625   -6.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9217   22.6696   -8.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8780   30.0916   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6041   29.6843   -3.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3858   27.7296   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1238   27.2076   -2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1819   25.8230   -4.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0363   27.5355   -4.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969   30.6843   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2145   26.0447   -3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1405   24.7011   -7.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  2  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  6  0  0  0
 16 23  1  1  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCNCC4CC[NH2+]C4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
DACJIABQYIQHLJ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1174143901

> <Original SMILES>
CN1CCC(CNC(=O)CCC2=NC3=C(C4=C(CCCC4)S3)C(=O)N2)C1

> <Molecular Weight (Calculated)>
375.510000000000

> <TPSA (Calculated)>
79.289993286133

> <Complexity (Calculated)>
0.629316329956

> <XLogP (Calculated)>
1.430000000000

> <Chemgauss4>
-19.522895812988

> <Predicted Score>
-12.746767044067

> <QED>
0.837000000000

> <TPSA>
78.090000000000

> <FSP3>
0.632000000000

> <sLogP>
1.864000000000

> <MW>
374.510000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
2

> <Hetero Bemis Murcko ID>
5

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
5

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
2

> <HBA>
5

> <HAC>
26

> <reaction>
22

> <reagent2>
7710

> <reagent1>
241831

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1942644957
  -OEChem-05062620033D

 44 46  0     0  0  0  0  0  0999 V2000
    9.7472   26.1095    2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6220   26.2627    1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2207   27.9959    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005   28.4910    2.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769   25.4502   -5.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3242   27.8592    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8040   26.0247   -5.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6076   26.9211    2.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3648   27.1908    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6724   27.9344    3.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3661   26.1683   -6.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963   28.2423    3.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1626   28.1855   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3131   28.0415   -2.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6804   26.7340   -7.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   27.7090    6.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4005   26.4106   -4.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5622   25.7209   -7.6374 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4825   25.2905   -6.9629 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5881   26.9887    3.5912 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2571   27.3205   -0.5134 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698   27.5286    5.1618 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3889   26.7848   -3.1033 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722   29.1053    3.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3234   29.0260   -1.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0250   29.0149   -2.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9487   25.3867    3.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5140   25.6410    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0221   28.7195   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910   29.2696    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7786   25.1477   -4.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4605   25.9540   -7.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6734   27.2164   -8.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0023   27.5139   -6.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604   28.4313    6.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   28.0877    5.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   26.7450    6.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9748   25.5786   -3.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0868   27.2567   -4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7124   24.8993   -7.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5272   26.4198    4.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0781   26.7057   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235   26.7954    5.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7086   26.0800   -2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  2  0  0  0  0
 12 22  1  0  0  0  0
 12 24  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 25  2  0  0  0  0
 14 23  1  0  0  0  0
 14 26  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1cc2c(cc[nH]2)cc1NCCNCc3c[nH]nc3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCCCC2CCC3CCCC3C2

> <InChiKey>
UOWLYWNTMJORFP-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1942644957

> <Original SMILES>
CNC(=O)C1=CC2=CC(NC(=O)C(=O)NCC3=CNN=C3C)=CC=C2N1

> <Molecular Weight (Calculated)>
354.360000000000

> <TPSA (Calculated)>
131.769989013672

> <Complexity (Calculated)>
0.444721311331

> <XLogP (Calculated)>
0.080000000000

> <Chemgauss4>
-19.507587432861

> <Predicted Score>
-12.833420753479

> <QED>
0.444000000000

> <TPSA>
131.770000000000

> <FSP3>
0.176000000000

> <sLogP>
0.814000000000

> <MW>
354.370000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
14

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
13

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
5

> <HBA>
4

> <HAC>
26

> <reaction>
2718

> <reagent2>
6829556

> <reagent1>
256311

> <lead-like>
True

> <NIH>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-006879628492
  -OEChem-05062620033D

 46 49  0     0  0  0  0  0  0999 V2000
   10.8476   27.7192   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2305   28.8093   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9263   27.3774    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1329   22.9529    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2028   27.0112    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9744   29.1509   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3323   28.4555    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1728   23.0328   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0076   24.2331    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354   30.1463   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8784   25.8821    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707   28.5080    3.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546   29.6079    2.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143   28.6424    1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   21.3284   -2.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3618   20.8101   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0906   24.8331    1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7214   21.9423   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725   24.2662   -0.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9434   24.9732    0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1385   30.1810   -1.0442 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817   29.0564    0.6210 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2777   25.8919    1.1967 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9827   30.9051   -0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2222   24.9513    1.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8403   27.4184   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7245   29.3543   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280   26.8356    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5546   22.0880    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4702   28.7823    3.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0373   27.6823    3.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   29.5232    2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394   30.6203    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   27.9063    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8205   20.9240   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1043   20.5165   -3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3080   22.0955   -3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6184   20.3796   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2010   21.1701   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7359   20.0034   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185   24.0713    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6583   25.2507    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5399   22.3170   -2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1399   25.9615    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3631   30.8395   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7630   26.6452    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1[nH]c2ccc(cc2n1C3CC3)CNCc4ccn[nH]4

> <Bemis Murcko SMILES>
C1CCC(C1)CCCC2CCC3CCC(C3C2)C4CC4

> <InChiKey>
JQJDWYGLMIAPHF-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-006879628492

> <Original SMILES>
CC(C)C1=NNC(CNC(=O)C2=CC=C3NC(=O)N(C4CC4)C3=C2)=C1

> <Molecular Weight (Calculated)>
339.390000000000

> <TPSA (Calculated)>
95.569999694824

> <Complexity (Calculated)>
0.460747390985

> <XLogP (Calculated)>
2.090000000000

> <Chemgauss4>
-19.489204406738

> <Predicted Score>
-13.010684967041

> <QED>
0.666000000000

> <TPSA>
95.570000000000

> <FSP3>
0.389000000000

> <sLogP>
2.441000000000

> <MW>
339.399000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
15

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
14

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
4

> <HAC>
25

> <reaction>
22

> <reagent2>
13659902

> <reagent1>
27220673

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2148970522
  -OEChem-05062620033D

 47 51  0     1  0  0  0  0  0999 V2000
    4.8121   29.5621    2.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   29.0213    4.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2754   21.6273   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056   29.2192    2.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7635   22.3542    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080   28.1237    4.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3087   22.1902   -1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3257   24.0786   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8683   28.3161    2.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2930   23.6043    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693   27.7575    2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975   27.7898    3.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972   26.9306    3.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7855   24.3790    1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6117   24.9036    3.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359   27.9690    0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7901   26.8785    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6719   26.6096    1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8377   26.1153    3.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6289   24.9945    4.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8490   23.4015   -1.3644 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7680   23.9215    2.3592 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2687   25.5824    1.8877 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583   26.9442    4.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5009   25.8957    2.9425 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7071   26.1531    4.2240 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0673   30.2570    2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   29.3001    4.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8776   20.6511   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051   29.6505    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9525   21.9336    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938   27.7037    5.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7421   21.6632   -2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7825   25.0474   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9976   27.9726    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2232   28.9515    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2872   25.9464    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4159   27.1807   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4368   25.8650    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1983   27.5394    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5679   25.0627    2.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0019   24.0979    4.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412   25.1002    5.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8918   26.4163    5.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6416   26.7828    3.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2549   27.0231    4.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1121   26.2034    5.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  1  0  0  0  0
 13 24  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  2  0  0  0  0
 15 20  1  0  0  0  0
 15 22  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  1  0  0  0
 20 26  1  0  0  0  0
 23 25  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  CHG  1  26   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c3c([nH]2)C(CCC3)[NH2+]Cc4[nH]nc(n4)c5cccnc5

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CCC(C2)CCC3CCCC4C3CC5C4CCCC5

> <InChiKey>
JTFHAWUQROUIGH-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z2148970522

> <Original SMILES>
C1=CN=CC(C2=NNC(CNC3CCCC4=C3NC3=CC=CC=C43)=N2)=C1

> <Molecular Weight (Calculated)>
345.420000000000

> <TPSA (Calculated)>
86.860000610352

> <Complexity (Calculated)>
0.573217749596

> <XLogP (Calculated)>
2.970000000000

> <Chemgauss4>
-19.467712402344

> <Predicted Score>
-13.097714424133

> <QED>
0.529000000000

> <TPSA>
82.280000000000

> <FSP3>
0.250000000000

> <sLogP>
3.515000000000

> <MW>
344.422000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
16

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
15

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
4

> <HAC>
26

> <reaction>
269862

> <reagent2>
417810

> <reagent1>
2261463

> <PAINS>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1117708421
  -OEChem-05062620033D

 45 48  0     0  0  0  0  0  0999 V2000
    5.1159   28.1240    4.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   29.0885    3.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3101   21.8483    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322   27.5392    4.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1965   26.7189    2.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2158   26.6639    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766   29.5023    2.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5125   22.5558   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1109   28.3467    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6514   22.1692    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9308   27.9401    3.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188   27.6001    2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1714   27.4645    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858   28.9030    2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1124   28.3799    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1090   23.5376   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3294   28.0954   -1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5773   27.7412   -2.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7938   25.2947   -2.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7051   25.8445   -3.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2083   23.1350    0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4243   23.8306   -0.8443 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2040   27.3831   -0.5054 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3084   24.2470   -1.8079 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6135   26.4177   -2.8195 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6119   28.9468   -2.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914   28.6267   -2.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019   29.1679    1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   27.8216    5.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   29.5257    4.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8944   21.0674    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   26.7913    4.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   26.0897    3.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0486   25.9823    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   30.2494    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4531   22.3349   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0603   28.9753   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3284   21.6522    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2110   26.0764   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6033   24.8687   -3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1075   26.6378   -4.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2874   25.0620   -4.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9575   26.7205   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3210   24.0088   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8438   25.8065   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 16  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 28  1  0  0  0  0
 15 28  1  0  0  0  0
 16 22  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 26  2  0  0  0  0
 18 25  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c3ccc(cc3o2)NCCNCCNc4cccnn4

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
VUFIMAKKMQFUGO-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1117708421

> <Original SMILES>
O=C(NCCNC1=CC=CN=N1)C(=O)NC1=CC=C2C(=C1)OC1=CC=CC=C12

> <Molecular Weight (Calculated)>
375.380000000000

> <TPSA (Calculated)>
109.150001525879

> <Complexity (Calculated)>
0.484757542610

> <XLogP (Calculated)>
1.670000000000

> <Chemgauss4>
-19.445060729980

> <QED>
0.365000000000

> <TPSA>
109.150000000000

> <FSP3>
0.100000000000

> <sLogP>
2.543000000000

> <MW>
375.388000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
17

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
16

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
6

> <HAC>
28

> <reaction>
2718

> <reagent2>
700014

> <reagent1>
2202473

> <lead-like>
True

> <NIH>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1117710309
  -OEChem-05062620033D

 47 50  0     0  0  0  0  0  0999 V2000
    5.3773   27.6327    4.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   28.6256    3.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4145   21.8774    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5879   27.1948    4.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2596   26.6495    2.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   29.2009    2.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2870   26.6308    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6217   22.6117   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849   28.3563    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7536   22.2026    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163   27.7651    2.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028   27.5229    2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   28.7631    2.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1712   28.3698    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2500   27.4757    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2203   23.6227   -1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4247   28.1864   -1.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6814   27.8649   -2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212   29.2247    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9125   25.4384   -2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8295   26.0145   -3.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3127   23.1972   -0.2660 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5333   23.9191   -1.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2915   27.4323   -0.7017 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4244   24.3589   -2.0839 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7280   26.5556   -3.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7076   29.0513   -2.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4929   28.7610   -2.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202   27.2000    5.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763   28.9481    4.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9970   21.0731    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660   26.4272    4.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019   25.9911    3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4557   29.9667    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226   25.9488    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5642   22.3885   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1471   29.0124   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4269   21.6656    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954   29.0093    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788   30.2861    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3196   26.1990   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7298   25.0377   -3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2339   26.8316   -4.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4219   25.2530   -4.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0464   26.7661   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4387   24.1175   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9591   25.9320   -2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 17 27  2  0  0  0  0
 18 26  1  0  0  0  0
 18 28  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccc-2c(c1)Cc3c2ccc(c3)NCCNCCNc4cccnn4

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
FEYWQZKMIWWFFY-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1117710309

> <Original SMILES>
O=C(NCCNC1=CC=CN=N1)C(=O)NC1=CC=C2C(=C1)CC1=CC=CC=C12

> <Molecular Weight (Calculated)>
373.410000000000

> <TPSA (Calculated)>
96.010002136230

> <Complexity (Calculated)>
0.481712311506

> <XLogP (Calculated)>
1.880000000000

> <Chemgauss4>
-19.434722900391

> <Predicted Score>
-12.693617820740

> <QED>
0.368000000000

> <TPSA>
96.010000000000

> <FSP3>
0.143000000000

> <sLogP>
2.215000000000

> <MW>
373.416000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
18

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
16

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
5

> <HAC>
28

> <reaction>
2718

> <reagent2>
11167

> <reagent1>
2202473

> <lead-like>
True

> <NIH>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2148845091
  -OEChem-05062620033D

 53 57  0     1  0  0  0  0  0999 V2000
   13.6778   28.6288   -6.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931   28.8508    2.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7064   27.2366   -6.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092   28.5520    3.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1051   29.3637   -5.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187   28.2467    1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1658   26.5358   -5.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352   27.6427    4.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8012   25.8224    3.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5531   28.6803   -4.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663   27.3267    2.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9073   29.0867   -3.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5302   26.5471    2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5971   27.2823   -4.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582   27.0465    3.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5935   27.9445   -2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5947   30.4531   -2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5593   30.3993   -1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8839   29.2913   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8807   27.8922   -1.0175 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3289   26.5140    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5455   25.9194    2.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7991   26.9135    1.2791 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8475   26.1302    4.4401 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9996   26.8617   -3.0522 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4711   26.9287   -0.0457 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.9490   26.0166    1.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1045   29.1517   -7.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122   29.5608    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1557   26.6853   -7.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   29.0330    4.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0896   30.4489   -5.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   28.4895    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1886   25.4516   -5.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363   27.4115    5.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5856   25.1144    3.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5198   30.9104   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152   31.0876   -3.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5216   31.3718   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5615   30.2161   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8674   29.5064    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1525   29.3200    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8480   27.5623   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8572   27.2008    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2640   25.5192    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3487   26.0993    3.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2456   24.8911    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9015   27.9317    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   25.7414    5.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8822   25.8956   -2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4418   25.9847   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4670   27.1508    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3657   25.3659    2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  6  0  0  0
 21 23  1  0  0  0  0
 22 23  1  6  0  0  0
 22 27  1  0  0  0  0
 23 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  CHG  1  26   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c(c[nH]2)CC[NH2+]C3CCCc4c3[nH]c5c4cccc5

> <Bemis Murcko SMILES>
C1CCC2C(C1)CCC2CCCC3CCCC4C3CC5C4CCCC5

> <InChiKey>
YSYYMXQAOXHKJH-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z2148845091

> <Original SMILES>
OCC(CC1=CNC2=CC=CC=C12)NC1CCCC2=C1NC1=CC=CC=C21

> <Molecular Weight (Calculated)>
360.470000000000

> <TPSA (Calculated)>
68.419998168945

> <Complexity (Calculated)>
0.658511400223

> <XLogP (Calculated)>
3.550000000000

> <Chemgauss4>
-19.398628234863

> <Predicted Score>
-14.992058753967

> <QED>
0.431000000000

> <TPSA>
63.840000000000

> <FSP3>
0.304000000000

> <sLogP>
4.220000000000

> <MW>
359.473000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
19

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
17

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
4

> <HBA>
2

> <HAC>
27

> <reaction>
269862

> <reagent2>
417810

> <reagent1>
2231601

> <natural_product-like>
True

> <PAINS>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z806373358
  -OEChem-05062620033D

 52 55  0     1  0  0  0  0  0999 V2000
   10.6294   30.1418   -6.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7106   27.9002   -7.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935   30.3403   -7.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5709   28.1990   -8.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5798   29.0549    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603   28.7484    1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2436   28.8956   -6.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744   27.6189    2.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   28.1396    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3950   30.1578   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2708   29.1290   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5148   28.9073   -3.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191   29.5171    2.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573   27.0106    3.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839   28.7121    3.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639   28.0080    4.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4168   27.6122   -6.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3921   26.9581   -4.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1440   29.2653   -2.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5520   28.7756   -2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4879   28.6240   -6.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9464   29.3977   -8.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502   28.1404   -0.6727 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991   30.1150   -1.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1515   28.1981   -4.7340 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   31.0278   -0.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5319   29.5988   -3.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688   26.9300    1.5863 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0209   30.9395   -6.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1667   26.9183   -7.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9777   31.2950   -7.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1161   27.4569   -9.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   30.4401    2.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   29.8046    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2725   26.1164    3.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6803   26.6972    4.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   29.3798    4.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   27.9592    3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125   27.4827    5.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887   28.7625    4.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9111   26.6523   -6.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7457   27.9804   -7.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3188   27.4289   -6.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3157   27.1835   -4.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6478   26.2978   -5.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6398   26.4572   -3.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6816   28.7221   -3.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1700   30.3296   -2.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9476   29.3897   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5307   27.7302   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0478   29.5591   -5.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2453   30.8433   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3 22  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 23  1  0  0  0  0
  9 28  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 19  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 20  1  0  0  0  0
 12 25  1  0  0  0  0
 12 27  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 21  1  1  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 21 25  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCNCc4ccncc4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
YYDFMQFIYCSSDB-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z806373358

> <Original SMILES>
CC(C1=CC=NC=C1)N(C)C(=O)CCC1=NC2=C(C3=C(CCCC3)S2)C(=O)N1

> <Molecular Weight (Calculated)>
396.510000000000

> <TPSA (Calculated)>
78.949996948242

> <Complexity (Calculated)>
0.606797337532

> <XLogP (Calculated)>
2.410000000000

> <Chemgauss4>
-19.393119812012

> <Predicted Score>
-12.629272460938

> <QED>
0.717000000000

> <TPSA>
78.950000000000

> <FSP3>
0.429000000000

> <sLogP>
3.411000000000

> <MW>
396.516000000000

> <Hydrogen-bond Donors (Calculated)>
1

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
20

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
18

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
1

> <HBA>
5

> <HAC>
28

> <reaction>
527

> <reagent2>
7710

> <reagent1>
2041315

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-004362944679
  -OEChem-05062620033D

 44 47  0     0  0  0  0  0  0999 V2000
   11.4022   29.1576   -5.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163   29.0725   -4.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3505   26.7667    3.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0305   28.0081   -6.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900   27.3076    3.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2543   28.4644   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2492   28.6329    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2805   25.2761   -4.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5170   28.0887    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1175   26.6667   -4.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4835   27.8305   -4.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5036   27.9086   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0833   27.1395    1.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4066   26.7800   -6.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   28.2420    2.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9745   26.9879    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413   28.3238    3.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2514   27.7956   -2.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2902   28.3048   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7277   24.5589   -5.7157 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2954   26.5984    1.7490 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2073   25.4940   -6.5279 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4218   27.3827   -1.7676 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2036   26.4114    0.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115   28.7714    2.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1285   30.1342   -6.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3863   29.9895   -4.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7607   26.0364    3.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4761   28.0720   -7.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   26.9927    4.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501   29.1937   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   29.3651    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7785   24.7560   -3.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   28.8250    4.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550   28.5469    4.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854   27.2446    3.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0872   27.0900   -2.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6628   28.7815   -2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6674   28.3287   -2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7327   29.3048   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7240   25.1866   -7.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0483   26.4396   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0191   27.3055   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3891   25.7932    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 23  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)cc(cn2)C[NH2+]Cc3cccc4c3cn[nH]4

> <Bemis Murcko SMILES>
C1CCC2CC(CCC2C1)CCCC3CCCC4C3CCC4

> <InChiKey>
CAYBWLCOZUKQIS-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-004362944679

> <Original SMILES>
COC1=CC=C2N=C(O)C(CNCC3=CC=CC4=C3C=NN4)=CC2=C1

> <Molecular Weight (Calculated)>
335.380000000000

> <TPSA (Calculated)>
87.639999389648

> <Complexity (Calculated)>
0.437647163868

> <XLogP (Calculated)>
2.350000000000

> <Chemgauss4>
-19.387380599976

> <Predicted Score>
-13.208387374878

> <QED>
0.522000000000

> <TPSA>
83.060000000000

> <FSP3>
0.158000000000

> <sLogP>
3.115000000000

> <MW>
334.379000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
21

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
19

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
5

> <HAC>
25

> <reaction>
207

> <reagent2>
2794378

> <reagent1>
3051343

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1117709472
  -OEChem-05062620033D

 48 50  0     0  0  0  0  0  0999 V2000
   14.9400   21.7262    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9497   26.8965    2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0455   26.7914    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2524   22.5081   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1462   28.5678   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2877   21.9697    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9521   27.8373    1.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1438   27.6270    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0504   28.6729    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9580   23.4818   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4962   28.2677   -1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7787   27.8715   -2.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   27.3852    4.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811   28.8224    3.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336   27.1171    3.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   28.8859    2.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8735   25.3148   -2.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8896   25.9564   -3.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9527   22.9295    0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2768   23.6981   -0.8816 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8465   27.9400    2.6357 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2400   27.5217   -0.7998 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2678   24.2659   -1.9864 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7743   26.5624   -3.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8659   29.1749   -2.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6521   28.7171   -2.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964   29.5794    0.4017 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4359   20.9479    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8825   26.2400    2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8164   26.0535    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921   22.3495   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2120   29.2233   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8819   21.3921    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183   27.2441    5.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   26.7198    3.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234   29.0767    3.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296   29.5093    4.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   27.4339    4.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7938   26.0532    3.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   28.5634    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918   29.9014    2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2798   26.0486   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7039   24.8661   -3.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3821   26.7483   -4.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4827   25.2218   -4.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9386   26.8106   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2754   24.0846   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9557   25.9862   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 27  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 25  2  0  0  0  0
 12 24  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1cc(nnc1)NCCNCCNc2ccc(cc2)N3CCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCCCC2CCC(CC2)C3CCCC3

> <InChiKey>
LSJFIYCBUQXLKJ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1117709472

> <Original SMILES>
O=C(NCCNC1=CC=CN=N1)C(=O)NC1=CC=C(N2CCCC2)C(F)=C1

> <Molecular Weight (Calculated)>
372.400000000000

> <TPSA (Calculated)>
99.250000000000

> <Complexity (Calculated)>
0.428656071424

> <XLogP (Calculated)>
0.820000000000

> <Chemgauss4>
-19.368900299072

> <Predicted Score>
-11.747280120850

> <QED>
0.523000000000

> <TPSA>
99.250000000000

> <FSP3>
0.333000000000

> <sLogP>
1.383000000000

> <MW>
372.404000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
22

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
20

> <Design Unit ID>
1

> <RotBonds>
6

> <HBD>
3

> <HBA>
6

> <HAC>
27

> <reaction>
2718

> <reagent2>
2013797

> <reagent1>
2202473

> <lead-like>
True

> <NIH>
True

> <BRENK>
True

> <PAINS>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-003767250806
  -OEChem-05062620033D

 47 51  0     0  0  0  0  0  0999 V2000
    4.9039   27.9167    4.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399   28.8395    3.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8245   26.8979    4.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964   28.7435    2.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811   26.8018    3.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792   27.0936    2.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7535   26.9857    1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3959   28.0667    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9001   28.3072   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5678   27.9680    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171   27.7246    2.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4174   27.6254    2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2788   27.8606   -6.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173   27.4308    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2202   27.9759   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5179   27.2498   -7.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5765   26.8599   -5.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0025   28.1293   -2.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4857   29.2842   -6.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0668   28.1081   -8.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4533   29.5161   -8.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3906   26.9625   -4.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0299   25.6818   -6.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7044   27.4478   -0.3277 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3816   25.9568   -7.2133 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5603   26.9689   -3.2587 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2104   29.2600   -3.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   27.9927    5.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240   29.6339    3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421   26.1798    5.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   29.4707    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6899   26.0027    4.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5902   26.7524    3.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6573   26.5705    2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4905   28.4814    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2404   28.7473   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2737   29.9395   -6.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5053   29.4648   -7.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256   27.9045   -9.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9934   28.0400   -8.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5524   29.9887   -7.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8486   30.1846   -8.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0852   26.1191   -4.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9898   27.8791   -4.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6492   27.1168   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833   25.2093   -7.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4240   26.0815   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 26  1  0  0  0  0
 18 27  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)c2ccc3c(c2)cc([nH]3)CNCc4c5c([nH]n4)CCC5

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CCC3CC(CC3C2)CCCC4CCC5C4CCC5

> <InChiKey>
WAWNMYXHDJKLOQ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-003767250806

> <Original SMILES>
O=C(NCC1=NNC2=C1CCC2)C1=CC2=CC(C3=CC=CC=C3)=CC=C2N1

> <Molecular Weight (Calculated)>
356.420000000000

> <TPSA (Calculated)>
73.569999694824

> <Complexity (Calculated)>
0.496704488993

> <XLogP (Calculated)>
3.330000000000

> <Chemgauss4>
-19.315345764160

> <Predicted Score>
-13.202059745789

> <QED>
0.517000000000

> <TPSA>
73.570000000000

> <FSP3>
0.182000000000

> <sLogP>
3.977000000000

> <MW>
356.429000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
23

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
21

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
2

> <HAC>
27

> <reaction>
22

> <reagent2>
9115364

> <reagent1>
14578035

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1176167117
  -OEChem-05062620033D

 55 57  0     0  0  0  0  0  0999 V2000
    9.0820   26.8760    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5858   28.9896    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1541   26.6901    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580   28.8038   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2977   28.0258    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4422   27.6540   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   26.0812   -5.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9537   28.3166   -2.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   27.7613    3.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357   29.2602    3.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116   27.2727    3.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194   29.3765    2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2631   28.4648   -8.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413   28.2846   -6.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920   28.9383   -9.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7385   28.7680   -7.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0764   27.0080   -6.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1576   27.7593   -2.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143   28.2127    2.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0208   24.9983   -6.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5299   27.4653   -1.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085   26.4059   -4.4668 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8762   27.5679   -7.4863 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4691   29.3942   -2.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1515   29.6277   -8.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8243   27.5835   -4.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660   26.1179    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9812   29.8893    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7581   25.7897    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8737   29.5602   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190   27.4913    4.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   27.3402    3.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   29.7368    3.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948   29.7201    4.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397   27.3195    4.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682   26.2378    2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530   29.3180    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741   30.3230    2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8908   27.8831   -9.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8315   29.3020   -8.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015   29.1200   -6.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6474   27.5770   -5.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2443   29.6398  -10.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4397   28.1063   -9.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557   27.9321   -7.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0756   29.3453   -6.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6427   27.8668   -6.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6820   26.5110   -7.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0030   28.4484   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4526   26.7951   -2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7576   24.8193   -6.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7457   24.3287   -5.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0634   26.6067   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9184   25.8522   -3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3641   26.7651   -7.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  2  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 16 25  1  0  0  0  0
 17 23  1  0  0  0  0
 18 26  1  0  0  0  0
 22 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  CHG  2  22   1  23   1
M  END
> <Hetero Bemis Murcko>
c1cc(ccc1NCCO[NH+]=CC[NH+]2CCOCC2)N3CCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCCCC2CCC(CC2)C3CCCC3

> <InChiKey>
NUGXBTNQELTJBW-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1176167117

> <Original SMILES>
NC(CN1CCOCC1)=NOCC(=O)NC1=CC=C(N2CCCC2)C=C1

> <Molecular Weight (Calculated)>
363.450000000000

> <TPSA (Calculated)>
95.229995727539

> <Complexity (Calculated)>
0.530542492867

> <XLogP (Calculated)>
0.900000000000

> <Chemgauss4>
-19.294286727905

> <Predicted Score>
-13.224409103394

> <QED>
0.425000000000

> <TPSA>
92.420000000000

> <FSP3>
0.556000000000

> <sLogP>
0.846000000000

> <MW>
361.446000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
24

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
20

> <Design Unit ID>
1

> <RotBonds>
7

> <HBD>
2

> <HBA>
6

> <HAC>
26

> <reaction>
34

> <reagent2>
32649

> <reagent1>
242765

> <lead-like>
True

> <BRENK>
True

> <PAINS>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z5373755265
  -OEChem-05062620033D

 50 53  0     1  0  0  0  0  0999 V2000
    5.6654   27.2545    4.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   28.2345    4.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8715   26.8601    4.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046   26.4196    2.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360   28.8402    2.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041   26.4451    1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3154   28.1580    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488   27.4606    2.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182   27.2650    2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4307   28.4455    2.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3296   28.1278    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4104   27.3056    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5032   28.0818   -1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7461   27.8082   -2.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567   28.9458    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5082   23.9852   -5.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5661   23.4938   -4.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4601   24.9162   -4.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5723   26.4583   -6.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9115   26.0101   -3.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2891   25.2715   -5.7431 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4253   27.3065   -0.7736 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8176   26.5075   -3.1608 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9497   24.1007   -6.6063 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.7482   28.9328   -2.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5264   28.7299   -2.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480   26.7974    5.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228   28.5230    4.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4857   26.1020    4.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5907   25.7496    3.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   29.5960    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3626   25.7854    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2338   28.8258   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121   28.7258    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856   30.0132    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5438   24.1398   -5.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3768   23.6028   -6.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8037   22.7823   -4.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9707   23.3193   -3.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4676   26.2686   -7.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7415   27.3745   -6.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7404   26.6420   -7.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6971   25.6234   -3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3167   26.8342   -4.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3883   25.4715   -5.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043   26.6595   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0737   25.8585   -2.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3751   24.3959   -7.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4298   23.4023   -6.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8009   23.6651   -6.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 25  2  0  0  0  0
 14 23  1  0  0  0  0
 14 26  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  1  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  CHG  1  24   1
M  END
> <Hetero Bemis Murcko>
c1ccc-2c(c1)Cc3c2ccc(c3)NCCNCC4CC4

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCC(C3)CCCCCC4CC4

> <InChiKey>
QBQUIPKUSVEBPJ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z5373755265

> <Original SMILES>
CC(N)C1(CNC(=O)C(=O)NC2=CC=C3C(=C2)CC2=CC=CC=C23)CC1

> <Molecular Weight (Calculated)>
350.430000000000

> <TPSA (Calculated)>
85.839996337891

> <Complexity (Calculated)>
0.583876669407

> <XLogP (Calculated)>
2.610000000000

> <Chemgauss4>
-19.290023803711

> <Predicted Score>
-14.651470184326

> <QED>
0.633000000000

> <TPSA>
84.220000000000

> <FSP3>
0.333000000000

> <sLogP>
2.440000000000

> <MW>
349.434000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
25

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
4

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
3

> <HAC>
26

> <reaction>
273462

> <reagent2>
11167

> <reagent1>
34015796

> <350/3_lead-like>
True

> <lead-like>
True

> <NIH>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1763121104
  -OEChem-05062620033D

 58 60  0     0  0  0  0  0  0999 V2000
    8.0574   28.3292    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1315   28.1549   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1500   26.9164    2.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241   26.7421    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666   27.7099    1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2148   27.3614    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6780   25.8772   -5.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4310   27.7478   -2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841   28.8223    3.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   27.5129    4.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7902   28.6952    2.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8768   27.2891    4.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3874   28.1180   -8.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1167   28.4506   -6.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1968   28.4488   -9.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8152   28.8110   -7.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3720   25.8878    1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0883   26.9318   -6.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7348   27.3362   -2.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826   27.8864    2.7648 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0951   24.7995   -6.1929 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2956   27.1983   -0.7603 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9293   26.0926   -4.3993 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9273   27.4989   -7.4044 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.6423   28.4761   -2.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5515   27.2877   -4.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1082   29.6776   -8.8171 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182   28.9501    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1132   28.6435   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1579   26.4331    3.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   28.9682    3.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944   29.6665    4.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   27.5637    5.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   26.7050    4.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620   28.1679    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487   29.6807    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667   27.8072    4.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1316   26.2207    4.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0200   27.3768   -9.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9948   28.9984   -8.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7392   29.3266   -6.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8972   27.9327   -5.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5504   28.8612  -10.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6170   27.5495   -9.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2094   27.9184   -7.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2257   29.4704   -6.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2009   24.8463    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3110   26.2300    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5072   25.9263    2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5578   27.7758   -6.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7979   26.5516   -7.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5209   28.0570   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0479   26.3501   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411   24.7087   -7.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7947   24.0450   -5.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0624   26.6104   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6941   25.4454   -3.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3210   26.7010   -7.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6 22  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  2  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 27  1  0  0  0  0
 16 27  1  0  0  0  0
 18 24  1  0  0  0  0
 19 26  1  0  0  0  0
 23 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  CHG  2  23   1  24   1
M  END
> <Hetero Bemis Murcko>
c1cc(ccc1NCCO[NH+]=CC[NH+]2CCSCC2)N3CCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCCCC2CCC(CC2)C3CCCC3

> <InChiKey>
MQRXKYPQHVNSBK-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1763121104

> <Original SMILES>
CC1=CC(N2CCCC2)=CC=C1NC(=O)CON=C(N)CN1CCSCC1

> <Molecular Weight (Calculated)>
393.550000000000

> <TPSA (Calculated)>
86.000000000000

> <Complexity (Calculated)>
0.569016396999

> <XLogP (Calculated)>
1.930000000000

> <Chemgauss4>
-19.288253784180

> <Predicted Score>
-13.302300453186

> <QED>
0.419000000000

> <TPSA>
83.190000000000

> <FSP3>
0.579000000000

> <sLogP>
1.871000000000

> <MW>
391.541000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
26

> <Bemis Murcko Rank>
3

> <Bemis Murcko ID>
20

> <Design Unit ID>
1

> <RotBonds>
7

> <HBD>
2

> <HBA>
6

> <HAC>
27

> <reaction>
34

> <reagent2>
36412

> <reagent1>
2041306

> <lead-like>
True

> <BRENK>
True

> <PAINS>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z4422588239
  -OEChem-05062620033D

 50 53  0     1  0  0  0  0  0999 V2000
    7.5443   28.8490    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342   28.6350    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   27.5694    2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019   27.9561    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3994   29.8377   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4195   28.7873   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6389   28.1119   -3.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058   29.3941    2.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062   27.0733    3.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   29.1157    3.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2606   26.8587   -5.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6351   25.9768   -4.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   27.6110    3.9690 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1249   25.8887   -5.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   27.3473    5.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3909   28.8412   -2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6349   28.0411   -2.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5470   24.5161   -6.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5565   27.8924   -0.4310 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005   29.7343   -1.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5065   27.1279   -4.2296 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3384   23.7076   -6.5833 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4951   30.6653   -0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4929   28.9963   -3.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6044   26.8643    1.8527 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634   30.4712    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832   29.1026    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901   25.9770    3.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355   27.4098    4.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   29.6670    4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   29.5031    3.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2357   26.4084   -5.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3721   27.7243   -6.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5717   26.2004   -4.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9268   25.1551   -3.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099   27.0774    3.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4123   26.3460   -6.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991   27.8639    6.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6889   26.2787    5.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   27.7080    5.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6492   29.8936   -2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8868   28.4737   -3.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4157   26.9873   -1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1150   28.4667   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1253   23.9822   -5.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1167   24.5772   -7.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3697   30.3912   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0385   23.8152   -7.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5566   23.9925   -5.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5146   22.7098   -6.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  2  0  0  0  0
  6 16  1  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  6  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 22  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  CHG  1  22   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CCC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCC(C3)CCCC4CCC4

> <InChiKey>
OFOFLVAULNKMJD-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z4422588239

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)N2CC(CN)C2)=N1

> <Molecular Weight (Calculated)>
361.480000000000

> <TPSA (Calculated)>
93.699996948242

> <Complexity (Calculated)>
0.564357042313

> <XLogP (Calculated)>
0.520000000000

> <Chemgauss4>
-19.285003662109

> <Predicted Score>
-15.278634071350

> <QED>
0.863000000000

> <TPSA>
92.080000000000

> <FSP3>
0.611000000000

> <sLogP>
1.459000000000

> <MW>
360.483000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
2

> <Hetero Bemis Murcko ID>
3

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
3

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
2

> <HBA>
5

> <HAC>
25

> <reaction>
240690

> <reagent2>
31878

> <reagent1>
8186142

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1174145260
  -OEChem-05062620033D

 56 59  0     1  0  0  0  0  0999 V2000
    7.5721   29.0330    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542   28.7464    1.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2326   27.6472    2.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6411   28.1579    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4249   30.0766   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4657   29.1017   -1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0541   27.9098   -3.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131   29.4679    2.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6269   27.0748    3.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1010   29.1054    3.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8878   25.8876   -7.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0595   25.2329   -8.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0822   24.8426   -6.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   27.5855    4.0214 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8864   26.1318   -6.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6687   27.2387    5.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7970   23.0805   -8.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4467   29.2294   -2.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0250   27.8659   -2.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5413   26.4182   -5.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6051   28.1585   -0.3139 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4358   30.0379   -1.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5572   26.6468   -4.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9252   24.5386   -7.9078 N   0  3  2  0  0  0  0  0  0  0  0  0
    6.5110   30.8945   -0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3863   28.9420   -4.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6450   26.9959    1.9008 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588   30.5520    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002   29.2038    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6239   25.9788    3.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2445   27.3722    4.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584   29.6268    4.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0837   29.4711    3.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6825   25.2053   -7.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3573   26.8141   -7.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5974   25.9702   -9.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6287   24.5031   -9.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6248   24.0102   -5.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0849   24.9431   -5.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   27.0834    3.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2379   26.9764   -6.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2896   27.7224    6.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033   26.1607    5.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   27.5814    5.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7174   22.5901   -7.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   22.6989   -7.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6523   22.9753   -9.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2413   29.8923   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9422   29.6976   -3.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5329   27.4715   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361   27.1572   -2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1623   25.5570   -4.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1751   27.3122   -5.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041   30.7359   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155   25.8539   -3.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0522   24.9888   -8.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  2  0  0  0  0
  6 18  1  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  6  0  0  0
 15 20  1  6  0  0  0
 17 24  1  1  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  CHG  1  24   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCNCC4CC[NH2+]C4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
OAUUMHVUMQLCQE-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1174145260

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)NCC2CCN(C)C2)=N1

> <Molecular Weight (Calculated)>
389.530000000000

> <TPSA (Calculated)>
79.289993286133

> <Complexity (Calculated)>
0.698602199554

> <XLogP (Calculated)>
1.690000000000

> <Chemgauss4>
-19.283449172974

> <Predicted Score>
-13.096276283264

> <QED>
0.822000000000

> <TPSA>
78.090000000000

> <FSP3>
0.650000000000

> <sLogP>
2.110000000000

> <MW>
388.537000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
3

> <Hetero Bemis Murcko ID>
5

> <Bemis Murcko Rank>
3

> <Bemis Murcko ID>
5

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
2

> <HBA>
5

> <HAC>
27

> <reaction>
22

> <reagent2>
31878

> <reagent1>
241831

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z4056909734
  -OEChem-05062620033D

 50 52  0     1  0  0  0  0  0999 V2000
    5.6988   28.9413    2.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452   28.6780    3.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7982   28.4432    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4820   27.9101    4.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477   27.6699    2.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5704   27.4230    3.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9505   27.0053    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2342   28.0245   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8175   28.5063   -7.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9611   27.6098   -7.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1623   28.8603   -6.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5103   28.2844   -6.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8750   30.1299   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6331   26.9322    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0605   29.3962   -3.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0318   28.7400   -4.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8367   27.8752    0.4386 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4983   26.3873    2.9664 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6428   26.6569    3.9666 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7437   29.1377   -1.7161 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3372   29.0568   -5.4458 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9850   27.2929    1.2057 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9695   27.1793   -1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559   29.5422    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821   29.0760    4.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054   28.6551    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637   27.7046    5.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993   29.4066   -8.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290   28.0012   -8.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5844   26.6104   -7.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7200   27.5034   -8.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805   29.7842   -6.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5605   28.0313   -5.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8796   27.5695   -5.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2865   29.0177   -6.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4893   30.9253   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2074   30.5650   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2735   29.6467   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9416   25.8917    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9062   27.1350   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0687   29.0234   -3.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0592   30.4797   -3.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0270   29.1238   -3.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0335   27.6495   -3.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6712   28.8535    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494   26.2857    4.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5893   30.0547   -5.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6695   26.4980    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3814   27.9949    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125   26.9767    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 21  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  6  0  0  0
 18 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  CHG  2  21   1  22   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c(n[nH]2)CCCNCC[NH+]3CCCC3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCCCCC2CCC3C2CCCC3

> <InChiKey>
BPZHMWPLIJXLGR-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z4056909734

> <Original SMILES>
CN(CCN1CCCC1)C(=O)C(N)CC1=NNC2=CC=CC=C12

> <Molecular Weight (Calculated)>
317.430000000000

> <TPSA (Calculated)>
81.069999694824

> <Complexity (Calculated)>
0.462892889977

> <XLogP (Calculated)>
0.640000000000

> <Chemgauss4>
-19.271656036377

> <Predicted Score>
-13.134183883667

> <QED>
0.833000000000

> <TPSA>
78.250000000000

> <FSP3>
0.529000000000

> <sLogP>
0.987000000000

> <MW>
315.421000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
27

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
11

> <Design Unit ID>
1

> <RotBonds>
6

> <HBD>
2

> <HBA>
4

> <HAC>
23

> <reaction>
240690

> <reagent2>
11330463

> <reagent1>
2048087

> <350/3_lead-like>
True

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-002797715735
  -OEChem-05062620033D

 42 45  0     0  0  0  0  0  0999 V2000
    5.5039   27.9706    4.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016   27.5745    4.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924   28.3360    3.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7878   27.5438    3.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786   28.3054    2.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6353   29.3695   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1325   22.8333    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8174   28.8502   -2.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   27.9092    2.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9042   22.9736   -0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9594   24.1182    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4249   28.6462   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6119   26.8596    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5276   27.8765    1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5658   26.8310    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3811   21.9044   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2338   24.6740    1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7715   25.0046    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3357   27.8696   -1.5025 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2008   24.2471   -1.1218 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4403   28.7052    0.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6123   24.9188   -0.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4783   27.7361   -0.4509 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6216   25.9642    0.6270 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361   27.9946    5.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0440   27.2902    5.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   28.6442    2.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957   27.2334    4.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   28.5923    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0132   30.1629   -2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7543   21.9272    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3283   29.1453   -3.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6040   26.1974    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6510   21.6961   -2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3403   22.1618   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5603   20.9579   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7527   25.5828    2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3033   23.9662    2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2401   24.1011    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2662   25.4065    2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6977   25.9276   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2639   26.0349   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 19  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  2  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 21  2  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
 13 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)c2cc(n3c(n2)ccn3)NCCc4ccn[nH]4

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CC3CCCC3C(C2)CCCC4CCCC4

> <InChiKey>
HLFVXZPAKORZGB-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-002797715735

> <Original SMILES>
CC1=NNC(CCNC2=CC(C3=CC=CC=C3)=NC3=CC=NN23)=C1

> <Molecular Weight (Calculated)>
318.380000000000

> <TPSA (Calculated)>
70.900001525879

> <Complexity (Calculated)>
0.398970246315

> <XLogP (Calculated)>
2.630000000000

> <Chemgauss4>
-19.265523910522

> <Predicted Score>
-11.575203895569

> <QED>
0.593000000000

> <TPSA>
70.900000000000

> <FSP3>
0.167000000000

> <sLogP>
3.082000000000

> <MW>
318.384000000000

> <Hydrogen-bond Donors (Calculated)>
2

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
28

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
22

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
2

> <HBA>
5

> <HAC>
24

> <reaction>
27

> <reagent2>
8391601

> <reagent1>
26059476

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-006196259373
  -OEChem-05062620033D

 44 47  0     0  0  0  0  0  0999 V2000
   11.7802   29.0139   -5.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3471   28.8828    1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4470   28.9593   -4.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4053   27.8466   -6.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849   28.5547    2.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3976   28.6099   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3349   27.0609    3.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5124   25.1636   -4.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6094   28.2976    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3921   26.5495   -4.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7620   27.7309   -4.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6399   28.0148   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1181   27.3706    2.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7289   26.6326   -5.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0798   27.6426    3.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0527   27.1202    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701   27.9452    4.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4806   27.7289   -2.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4804   28.3436   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9779   24.4216   -5.4705 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3234   26.7916    1.8491 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5123   25.3359   -6.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5981   27.3830   -1.6119 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2727   26.5068    0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424   27.3149    4.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5464   29.9805   -6.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9503   29.5981    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7212   29.8894   -4.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8875   27.8868   -7.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   29.0125    2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   29.3207   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058   26.3481    3.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9666   24.6642   -3.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873   27.5956    5.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   27.7069    3.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135   29.0269    4.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2994   27.0014   -2.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9080   28.7134   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924   28.3464   -2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9441   29.3363   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0525   25.0072   -7.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2069   26.4432   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1619   27.3246   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4153   25.9135    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 23  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)cc(cn2)C[NH2+]Cc3cccc4c3cn[nH]4

> <Bemis Murcko SMILES>
C1CCC2CC(CCC2C1)CCCC3CCCC4C3CCC4

> <InChiKey>
VCPIDVWVYVPGSP-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-006196259373

> <Original SMILES>
COC1=CC=C2C=C(CNCC3=CC=CC4=C3C=NN4)C(O)=NC2=C1

> <Molecular Weight (Calculated)>
335.380000000000

> <TPSA (Calculated)>
87.639999389648

> <Complexity (Calculated)>
0.437647163868

> <XLogP (Calculated)>
2.350000000000

> <Chemgauss4>
-19.264427185059

> <Predicted Score>
-13.369241714478

> <QED>
0.522000000000

> <TPSA>
83.060000000000

> <FSP3>
0.158000000000

> <sLogP>
3.115000000000

> <MW>
334.379000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
2

> <Hetero Bemis Murcko ID>
21

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
19

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
5

> <HAC>
25

> <reaction>
207

> <reagent2>
3124331

> <reagent1>
3051343

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-004448963421
  -OEChem-05062620033D

 42 45  0     1  0  0  0  0  0999 V2000
    5.3507   29.2423    2.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645   28.5417    4.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4816   29.0220    2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0697   26.1777    1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   27.5991    4.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3000   25.9173    2.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4645   27.8278    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4354   28.0776    2.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6724   27.5821    2.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6615   27.1157    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2127   27.4017    3.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1150   26.6401    2.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143   28.2364   -1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2970   28.2139   -2.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4290   26.9451   -5.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7127   26.2889   -5.3920 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4171   25.5252   -5.3275 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3886   26.7222   -4.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4576   27.3489   -0.4070 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4272   26.9849   -3.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2070   24.4601   -6.3152 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2941   29.0153   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151   29.2463   -2.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2305   26.5322    3.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   29.9701    2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774   28.7324    4.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111   29.5742    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0019   25.6326    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9611   27.0525    5.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104   25.1912    3.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1504   28.5566    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9947   27.7046   -5.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2903   27.1267   -6.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4279   26.0299   -6.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9761   25.3438   -4.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0722   25.9272   -3.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622   27.6395   -4.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3226   26.8014   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8257   26.2201   -2.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9759   24.4171   -7.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   24.5990   -6.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1459   23.5318   -5.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 24  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  2  0  0  0  0
 14 20  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  6  0  0  0
 17 35  1  6  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  CHG  1  21   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c3cc(ccc3o2)NCCNCC4CC4

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CC(CC3)CCCCCC4CC4

> <InChiKey>
CWAVBQNUKHSOFF-IINYFYTJSA-N,CWAVBQNUKHSOFF-YGRLFVJLSA-N

> <Type>
S

> <Molecule ID>
PV-004448963421

> <Original SMILES>
N[C@@H]1C[C@H]1CNC(=O)C(=O)NC1=CC=C2OC3=CC=CC=C3C2=C1 |&1:1,3|

> <Molecular Weight (Calculated)>
324.350000000000

> <TPSA (Calculated)>
98.979995727539

> <Complexity (Calculated)>
0.596228301525

> <XLogP (Calculated)>
1.350000000000

> <Chemgauss4>
-19.256135940552

> <Predicted Score>
-14.863190650940

> <QED>
0.642000000000

> <TPSA>
97.360000000000

> <FSP3>
0.222000000000

> <sLogP>
1.988000000000

> <MW>
323.352000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
29

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
23

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
3

> <HBA>
4

> <HAC>
24

> <reaction>
273462

> <reagent2>
1288

> <reagent1>
25877850

> <lead-like>
True

> <NIH>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-002860738909
  -OEChem-05062620033D

 45 48  0     0  0  0  0  0  0999 V2000
   11.2119   29.0464   -6.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1009   28.5939    1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9312   29.0452   -4.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011   27.8515   -6.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142   28.2126    2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3306   25.2602   -4.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1100   28.4765   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055   26.8651    3.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7772   24.5024   -5.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3962   28.1089    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0606   26.6272   -4.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3623   27.8444   -4.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874   27.9803   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0149   27.2298    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3384   26.6587   -6.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0176   27.3471    3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9095   27.1260    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435   27.4969    4.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1330   27.9058   -3.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1492   28.3681   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2545   26.7467    1.7339 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1812   25.3549   -6.5374 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3291   27.4974   -1.8207 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1680   26.6100    0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548   26.9680    4.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8866   29.9905   -6.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6193   29.2720    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1553   29.9933   -4.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3408   27.8534   -7.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134   28.5929    2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8709   24.8696   -3.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6655   29.1529   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   26.1876    3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7545   23.4339   -5.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   27.1151    5.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066   27.2058    3.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   28.5868    4.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0061   27.2451   -3.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4902   28.9220   -2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5246   28.3198   -2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5366   29.3948   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6957   25.0690   -7.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0076   26.5290   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9311   27.4880   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3881   26.0337    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 25  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)cc(cn2)C[NH2+]Cc3cccc4c3cc[nH]4

> <Bemis Murcko SMILES>
C1CCC2CC(CCC2C1)CCCC3CCCC4C3CCC4

> <InChiKey>
LZRWYSOUVSUWDV-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-002860738909

> <Original SMILES>
COC1=CC=C2C=C(CNCC3=CC=CC4=C3C=CN4)C(O)=NC2=C1

> <Molecular Weight (Calculated)>
334.390000000000

> <TPSA (Calculated)>
74.750000000000

> <Complexity (Calculated)>
0.435164362192

> <XLogP (Calculated)>
2.940000000000

> <Chemgauss4>
-19.243814468384

> <Predicted Score>
-13.315639495850

> <QED>
0.520000000000

> <TPSA>
70.170000000000

> <FSP3>
0.150000000000

> <sLogP>
3.720000000000

> <MW>
333.391000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
30

> <Bemis Murcko Rank>
3

> <Bemis Murcko ID>
19

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
4

> <HAC>
25

> <reaction>
207

> <reagent2>
3124331

> <reagent1>
2797123

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1687408210
  -OEChem-05062620033D

 52 55  0     1  0  0  0  0  0999 V2000
    5.5500   27.8254    4.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953   27.0264    4.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451   28.2700    2.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8137   27.4701    2.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721   27.0884    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6215   28.4385    2.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7134   26.8654    3.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6902   26.2711    2.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6956   27.4220    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0354   25.6507    2.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5022   25.7180    1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505   28.7831   -3.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2423   28.9428   -4.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8513   28.7699   -4.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2020   27.0924    0.6986 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7031   28.0794   -2.9476 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4874   29.2850    2.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909   28.7552   -6.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0961   28.1521   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8700   26.1436    4.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519   29.2566   -5.0503 N   0  3  2  0  0  0  0  0  0  0  0  0
   11.7028   27.0998   -0.7015 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.8741   26.7052   -3.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718   27.9651    4.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378   26.5505    5.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7951   28.7498    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1892   26.9034   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752   28.4950    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7627   26.1595    3.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9834   24.6054    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5797   25.5591    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0359   24.9198    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8665   28.1981   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0229   29.7677   -2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9053   29.7682   -4.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5765   28.0103   -5.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1314   28.1049   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3509   29.6690   -3.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7542   27.8790    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   30.3266    2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000   29.2544    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312   28.9319    2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6746   27.6671   -6.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841   29.0671   -6.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3396   29.1956   -7.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0182   27.9689   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3007   29.1127   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0740   25.6007    4.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7697   30.2822   -5.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7229   27.2175   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5284   26.1779   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0001   26.2936   -3.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  6  0  0  0
 16 19  1  0  0  0  0
 16 23  1  6  0  0  0
 18 21  1  1  0  0  0
 19 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  CHG  2  21   1  22   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c3c([nH]2)CCC(C3)[NH2+]CC4CC[NH2+]C4

> <Bemis Murcko SMILES>
C1CCC(C1)CCC2CCC3CC4CCCCC4C3C2

> <InChiKey>
YXVHQRLOZAGAHJ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1687408210

> <Original SMILES>
CC1=CC=C2NC3=C(CC(NCC4(O)CCN(C)C4)CC3)C2=C1

> <Molecular Weight (Calculated)>
315.450000000000

> <TPSA (Calculated)>
57.069999694824

> <Complexity (Calculated)>
0.630837798119

> <XLogP (Calculated)>
1.500000000000

> <Chemgauss4>
-19.239377975464

> <Predicted Score>
-14.395466804504

> <QED>
0.812000000000

> <TPSA>
51.290000000000

> <FSP3>
0.579000000000

> <sLogP>
1.990000000000

> <MW>
313.445000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
31

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
24

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
3

> <HBA>
3

> <HAC>
23

> <reaction>
269862

> <reagent2>
9824095

> <reagent1>
5741297

> <350/3_lead-like>
True

> <lead-like>
True

> <PAINS>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z440079198
  -OEChem-05062620033D

 48 52  0     0  0  0  0  0  0999 V2000
    5.7173   27.6667    4.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0120   21.0223    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9797   21.9411    1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585   28.5606    3.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648   27.2145    4.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957   26.7035    2.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2737   21.4363   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2073   23.3037    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7577   26.7573    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158   29.0333    2.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4029   28.3133   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4464   27.6769    2.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6206   27.4652    2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5044   22.8016   -1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4658   23.6932   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5623   27.5488    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6593   28.5660    2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646   28.2401    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9072   24.7233   -2.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5219   28.2995   -2.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7546   28.0800   -2.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2147   25.8775   -3.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0098   26.3141   -4.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7800   23.4596   -2.6640 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7269   24.9148   -0.9850 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5417   27.5777   -0.8636 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9091   26.7680   -3.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6905   29.0699   -2.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4568   29.0470   -3.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767   28.9057    1.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357   27.3158    5.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8317   19.9695    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7726   21.5915    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942   28.8950    4.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429   26.5202    4.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9624   26.0829    3.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2975   20.7140   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1837   24.0181    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6659   26.1680    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324   29.7263    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2349   28.9331   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0288   25.5785   -3.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5996   26.7248   -2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2873   27.1509   -4.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6385   25.5007   -4.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7774   25.7979   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3723   26.9989   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2248   26.0783   -2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 30  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 28  2  0  0  0  0
 21 27  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 23 27  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c3ccc(cc3o2)NCCNCCc4[nH]c5ccccc5n4

> <Bemis Murcko SMILES>
C1CCC2CC(CC2C1)CCCCCCC3CCC4C5CCCCC5CC4C3

> <InChiKey>
WJURIRSUBALCIS-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z440079198

> <Original SMILES>
O=C(NCCC1=NC2=CC=CC=C2N1)C(=O)NC1=CC=C2C(=C1)OC1=CC=CC=C12

> <Molecular Weight (Calculated)>
398.410000000000

> <TPSA (Calculated)>
100.019996643066

> <Complexity (Calculated)>
0.552566289902

> <XLogP (Calculated)>
3.560000000000

> <Chemgauss4>
-19.231918334961

> <Predicted Score>
-14.563214302063

> <QED>
0.401000000000

> <TPSA>
100.020000000000

> <FSP3>
0.087000000000

> <sLogP>
3.760000000000

> <MW>
398.422000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
32

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
25

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
4

> <HAC>
30

> <reaction>
2718

> <reagent2>
700014

> <reagent1>
33421

> <NIH>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z5181293188
  -OEChem-05062620033D

 54 57  0     1  0  0  0  0  0999 V2000
    7.5001   29.0140    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6923   28.7558    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444   27.6410    2.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5364   28.1029    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715   30.0618   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3613   29.0175   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5528   28.3750   -3.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841   29.5194    2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   27.0899    3.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842   29.1715    3.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1395   27.2348   -5.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4783   26.3418   -4.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   27.6498    3.8329 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0376   26.2122   -6.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164   27.3210    5.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7287   22.5586   -7.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3268   29.1114   -2.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5541   28.2663   -2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5421   24.8229   -6.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4834   28.0704   -0.5773 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641   29.9884   -1.4480 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3927   27.4464   -4.4343 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   23.9667   -6.7890 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4862   30.9105   -0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4275   29.2399   -3.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1280   26.7425   -7.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5218   26.9416    1.6543 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   30.5979    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510   29.2831    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4996   25.9946    3.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826   27.3662    4.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710   29.6702    4.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   29.5718    3.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1374   26.8182   -5.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2019   28.1334   -6.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299   26.6437   -4.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6707   25.4944   -3.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4419   27.1699    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   27.7834    5.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166   26.2424    5.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   27.6987    5.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2813   22.1357   -6.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7964   22.0167   -7.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3420   22.5768   -8.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6083   30.1637   -2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8089   28.8046   -3.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3120   27.2084   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0492   28.6321   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0756   24.3505   -5.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1764   24.8668   -7.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438   30.6870   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582   24.3804   -7.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7225   23.9604   -5.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7201   27.5179   -6.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  2  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  1  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 19 23  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CCC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCC(C3)CCCC4CCC4

> <InChiKey>
LWYGKODZBFXORQ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z5181293188

> <Original SMILES>
CNCC1(O)CN(C(=O)CCC2=NC3=C(C4=C(CC(C)CC4)S3)C(=O)N2)C1

> <Molecular Weight (Calculated)>
391.510000000000

> <TPSA (Calculated)>
102.899993896484

> <Complexity (Calculated)>
0.621183276176

> <XLogP (Calculated)>
-0.200000000000

> <Chemgauss4>
-19.228799819946

> <Predicted Score>
-13.549762725830

> <QED>
0.703000000000

> <TPSA>
98.320000000000

> <FSP3>
0.632000000000

> <sLogP>
0.835000000000

> <MW>
390.509000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
3

> <Hetero Bemis Murcko ID>
3

> <Bemis Murcko Rank>
3

> <Bemis Murcko ID>
3

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
6

> <HAC>
27

> <reaction>
240690

> <reagent2>
31878

> <reagent1>
22490980

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1323744042
  -OEChem-05062620033D

 51 54  0     0  0  0  0  0  0999 V2000
   11.0701   30.5164   -8.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5940   28.0552    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466   29.6069   -7.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   28.7141    1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0430   27.5193    4.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7787   30.3448   -9.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525   28.4840   -7.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   25.5614    2.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724   27.1140    1.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7287   28.5683   -7.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4739   26.2823    1.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0795   26.8683    3.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845   28.4488    3.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6993   27.5254   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8191   29.3042   -2.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0288   28.0817   -3.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3824   28.5607   -4.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5710   27.3392   -4.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8604   28.5346   -2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1450   26.1977    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2134   27.5713   -6.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547   29.3485   -8.7943 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753   25.9216    3.7729 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2643   27.4119   -1.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5969   28.2005   -5.0266 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.6420   28.5614    0.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824   29.0943    3.9033 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6899   31.3339   -9.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7909   28.2727    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5553   29.7152   -7.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9509   29.4415    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8325   27.3139    5.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606   31.0273   -9.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7691   27.6950   -7.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5957   24.8249    2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2455   30.2730   -3.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9416   29.5328   -2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7163   27.4490   -2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6086   28.9640   -3.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505   27.6321   -3.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7441   29.1987   -4.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4219   27.1400   -4.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0674   26.3960   -4.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2476   29.1923   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9632   25.4676    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326   25.8251   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421   26.8261   -6.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0981   27.0376   -6.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0036   25.5471    4.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2592   26.5065   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0816   29.0790   -5.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 13  2  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  2  0  0  0  0
  8 11  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 27  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 14 26  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 25  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  CHG  1  25   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c(c[nH]2)CCNC3CC[NH+](CC3)Cc4cccnc4

> <Bemis Murcko SMILES>
C1CCC(CC1)CC2CCC(CC2)CCCC3CCC4C3CCCC4

> <InChiKey>
OKQVLPLOSJAGLF-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1323744042

> <Original SMILES>
O=C(CC1=CNC2=CC(F)=CC=C12)NC1CCN(CC2=CC=CN=C2)CC1

> <Molecular Weight (Calculated)>
367.440000000000

> <TPSA (Calculated)>
62.219997406006

> <Complexity (Calculated)>
0.459462612867

> <XLogP (Calculated)>
2.600000000000

> <Chemgauss4>
-19.192298889160

> <Predicted Score>
-12.055070877075

> <QED>
0.730000000000

> <TPSA>
61.020000000000

> <FSP3>
0.333000000000

> <sLogP>
3.025000000000

> <MW>
366.440000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
33

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
26

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
2

> <HBA>
3

> <HAC>
27

> <reaction>
22

> <reagent2>
82348

> <reagent1>
2810263

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z4054493277
  -OEChem-05062620033D

 49 52  0     0  0  0  0  0  0999 V2000
    5.2472   29.1982    2.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   28.6324    3.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216   28.8397    1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422   27.6931    4.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2963   27.9210    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7570   26.4371    3.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706   27.8947    2.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5591   27.3129    2.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147   27.3443    3.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5387   27.5631    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5750   28.0303   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9043   28.3946   -1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2965   28.5503   -6.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0748   26.7669   -6.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3145   27.5009   -7.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0779   25.7321   -7.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4027   27.9624   -5.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8716   27.5860   -4.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7336   28.7910   -3.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5569   27.7637    0.3888 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390   26.4627    4.3022 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   27.4833    1.5243 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2564   28.4324   -2.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0686   26.4037   -7.8788 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.9938   28.6578   -2.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650   29.9261    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   28.9256    3.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187   29.2900    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294   27.2534    5.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3339   28.0800   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5906   25.7967    3.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7495   29.0604   -7.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7447   29.3291   -6.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7832   26.2821   -5.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6807   27.1233   -7.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7575   27.0465   -6.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6095   27.9111   -7.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5593   24.9519   -7.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304   25.2687   -6.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1735   28.7466   -5.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5640   26.8688   -3.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9061   27.0827   -4.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7093   29.2682   -3.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458   29.5339   -3.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108   25.9138    5.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4359   27.2441    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9523   28.2613   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4046   25.7018   -8.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5424   26.7838   -8.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 23  1  0  0  0  0
 12 25  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  CHG  1  24   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c(c[nH]2)c3cc(n[nH]3)CNCCC4CC[NH2+]CC4

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCC2CCC(C2)C3CCC4C3CCCC4

> <InChiKey>
GCCXHMDBTBEQQM-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z4054493277

> <Original SMILES>
O=C(NCCC1CCNCC1)C1=NNC(C2=CNC3=CC=CC=C23)=C1

> <Molecular Weight (Calculated)>
338.430000000000

> <TPSA (Calculated)>
90.180000305176

> <Complexity (Calculated)>
0.416618674994

> <XLogP (Calculated)>
2.480000000000

> <Chemgauss4>
-19.182838439941

> <Predicted Score>
-13.787410736084

> <QED>
0.577000000000

> <TPSA>
85.600000000000

> <FSP3>
0.368000000000

> <sLogP>
2.678000000000

> <MW>
337.427000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
34

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
27

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
4

> <HBA>
3

> <HAC>
25

> <reaction>
240690

> <reagent2>
3979201

> <reagent1>
2795755

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2711105086
  -OEChem-05062620033D

 53 56  0     1  0  0  0  0  0999 V2000
   10.9154   31.8025   -8.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4422   30.9016   -7.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4320   26.8748    3.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9390   27.3094    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560   28.8108    1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6510   31.5479   -9.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443   29.6248   -7.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707   27.9723    4.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5254   28.3881    2.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6990   29.7892   -7.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   28.7199    3.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2243   27.4317    3.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2632   28.2624    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857   28.2470   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6632   29.0517   -2.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761   29.3788   -2.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9328   28.5264   -3.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5337   28.8794   -4.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153   29.6914    3.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6927   27.3842   -6.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433   28.7920   -6.2314 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8992   30.4784   -8.6878 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5002   27.1987    4.6049 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2674   28.8494   -2.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8032   28.6826   -0.2063 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9613   29.1736   -4.8054 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.7504   27.4249   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4766   32.6767   -8.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4314   31.0742   -7.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9582   26.1329    3.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8764   26.8886    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324   29.5543    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1959   32.2203   -9.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8183   28.7759   -7.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787   27.9204    5.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3604   28.5576   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8639   30.1301   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3427   30.4712   -2.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2624   29.1061   -2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9397   28.7956   -4.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7963   27.4438   -3.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3722   27.7963   -4.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844   29.4022   -5.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543   30.6998    3.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   29.7583    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239   29.4123    3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989   27.3566   -6.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816   26.9979   -7.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0836   26.6949   -5.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3367   28.7552   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643   26.5492    5.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451   29.4066   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0971   30.1922   -4.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  2  0  0  0  0
  8 11  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 19  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 27  2  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 20 21  1  1  0  0  0
 21 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  CHG  1  26   1
M  END
> <Hetero Bemis Murcko>
c1cc(cnc1)C[NH+]2CCN(CC2)CNc3ccc4c(c3)cc[nH]4

> <Bemis Murcko SMILES>
C1CCC(CC1)CC2CCC(CC2)CCC3CCC4CCCC4C3

> <InChiKey>
CSVRPDOYWYMKKY-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z2711105086

> <Original SMILES>
CC1=CNC2=CC=C(NC(=O)N3CCN(C(C)C4=CC=CN=C4)CC3)C=C12

> <Molecular Weight (Calculated)>
364.460000000000

> <TPSA (Calculated)>
65.459999084473

> <Complexity (Calculated)>
0.569488346577

> <XLogP (Calculated)>
2.090000000000

> <Chemgauss4>
-19.181371688843

> <Predicted Score>
-11.728800773621

> <QED>
0.744000000000

> <TPSA>
64.260000000000

> <FSP3>
0.333000000000

> <sLogP>
3.782000000000

> <MW>
363.465000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
35

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
28

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
2

> <HBA>
3

> <HAC>
27

> <reaction>
2430

> <reagent2>
2809401

> <reagent1>
3340576

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1317922207
  -OEChem-05062620033D

 49 52  0     1  0  0  0  0  0999 V2000
    9.9321   26.2585    2.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7628   26.4865    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1657   28.0450    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843   29.9096   -8.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2859   28.5937   -8.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3187   27.8277    1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7194   26.9479    2.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3884   27.3635    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6634   28.8247   -6.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345   27.8254    3.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0546   28.3985   -1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9712   27.6572   -4.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9884   27.9941   -6.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3693   26.6926   -3.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0650   27.5387   -4.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6571   28.5164   -5.5494 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2343   28.3243   -2.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870   28.0718    4.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0834   28.3631    2.1419 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1448   30.0237   -6.9410 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871   26.9660    3.7615 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1479   27.9460   -7.5223 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.2579   27.5694   -0.3867 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0655   27.2220   -3.4390 N   0  3  2  0  0  0  0  0  0  0  0  0
   10.0845   29.1136   -1.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   28.9613    3.4312 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215   26.9507    4.2398 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6984   28.5855    5.2897 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2208   25.5788    3.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7163   25.9641    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8727   28.7277   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7928   30.7997   -8.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7961   28.0081   -9.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8721   27.2091   -5.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2940   28.5780   -4.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4304   28.7415   -6.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8040   27.1012   -6.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1427   25.7265   -4.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0404   26.5184   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1645   27.9395   -4.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999   26.5850   -4.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   29.4937   -5.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1545   28.1117   -1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3323   29.2589   -2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3549   30.8858   -6.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423   26.4377    4.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3608   26.9524   -7.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1294   27.0444   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6536   26.4407   -2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 16  1  1  0  0  0
  9 20  1  0  0  0  0
  9 22  2  0  0  0  0
 10 18  1  0  0  0  0
 10 19  2  0  0  0  0
 10 21  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 24  1  1  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  CHG  2  22   1  24   1
M  END
> <Hetero Bemis Murcko>
c1cc2c(cc1NCC[NH+]3CCCC(C3)c4[nH]cc[nH+]4)nc[nH]2

> <Bemis Murcko SMILES>
C1CCC(C1)C2CCCC(C2)CCCC3CCC4CCCC4C3

> <InChiKey>
GJCKJHUKTHFCDM-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1317922207

> <Original SMILES>
O=C(CN1CCCC(C2=NC=CN2)C1)NC1=CC=C2NC(C(F)(F)F)=NC2=C1

> <Molecular Weight (Calculated)>
394.390000000000

> <TPSA (Calculated)>
92.150001525879

> <Complexity (Calculated)>
0.682535886765

> <XLogP (Calculated)>
2.380000000000

> <Chemgauss4>
-19.167816162109

> <Predicted Score>
-13.164649009705

> <QED>
0.636000000000

> <TPSA>
89.700000000000

> <FSP3>
0.389000000000

> <sLogP>
3.123000000000

> <MW>
392.385000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
36

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
29

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
4

> <HAC>
28

> <reaction>
2230

> <reagent2>
1000238

> <reagent1>
1138939

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1942643970
  -OEChem-05062620033D

 50 53  0     0  0  0  0  0  0999 V2000
   14.2480   20.9374   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3051   21.8191    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3410   21.4044   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4569   23.1962    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1106   26.3778    2.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9467   26.4992    1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3999   28.0380    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824   28.5027    1.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408   27.9314    1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4936   22.7850   -1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9153   27.1054    2.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5473   23.6387   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5988   27.3159    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237   28.0213    3.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7276   24.7477   -2.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457   28.3081    3.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717   28.1756   -1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4076   28.0325   -2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   27.8571    6.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8848   25.9429   -3.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5771   26.3584   -4.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6074   23.4917   -2.8889 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9150   27.1795    3.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6973   24.8876   -1.1618 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4544   27.4164   -0.5768 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   27.6862    5.2325 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5630   26.7410   -3.1441 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513   29.0727    3.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3667   28.9268   -2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0413   29.0343   -2.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1301   19.8722   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2288   21.4286    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2965   20.7107   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5024   23.8819    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3827   25.7417    3.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8809   25.9415    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1305   28.6747   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044   29.1922    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   28.6608    6.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   28.1217    5.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659   26.9188    6.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6256   25.6988   -4.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3040   26.7853   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7475   27.2265   -4.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1643   25.5521   -4.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9153   26.6820    4.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7727   25.7555   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3187   26.8659   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115   27.0264    5.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9428   26.0154   -2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 13  2  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  2  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 28  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 29  2  0  0  0  0
 18 27  1  0  0  0  0
 18 30  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 27  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)[nH]c(n2)CCNCCNc3ccc4c(c3)cc[nH]4

> <Bemis Murcko SMILES>
C1CCC2CC(CC2C1)CCCCCCC3CCC4CCCC4C3

> <InChiKey>
FPPOPBDPZVPAKA-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1942643970

> <Original SMILES>
CNC(=O)C1=CC2=CC(NC(=O)C(=O)NCCC3=NC4=CC=CC=C4N3)=CC=C2N1

> <Molecular Weight (Calculated)>
404.420000000000

> <TPSA (Calculated)>
131.769989013672

> <Complexity (Calculated)>
0.528871119022

> <XLogP (Calculated)>
1.340000000000

> <Chemgauss4>
-19.165199279785

> <Predicted Score>
-12.076373100281

> <QED>
0.324000000000

> <TPSA>
131.770000000000

> <FSP3>
0.143000000000

> <sLogP>
1.701000000000

> <MW>
404.430000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
37

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
30

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
5

> <HBA>
4

> <HAC>
30

> <reaction>
2718

> <reagent2>
6829556

> <reagent1>
33421

> <lead-like>
True

> <NIH>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2629806131
  -OEChem-05062620033D

 51 55  0     1  0  0  0  0  0999 V2000
    6.9924   28.3975    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   28.7630    2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4065   28.6581   -5.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0855   28.6641   -7.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385   27.3379    3.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4993   29.0809   -6.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1031   29.0865   -8.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0211   27.5025    1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840   26.9813    2.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7223   28.4480   -5.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059   28.2369    3.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3630   26.0391    2.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5507   27.8033   -2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328   28.3620   -1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5699   28.8712   -3.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669   29.4269   -2.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0621   26.9574    0.6064 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8921   26.0188    1.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5217   28.1328   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5257   27.2331    0.8470 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7462   27.9906   -4.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149   29.3014   -7.7791 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1882   29.0838   -3.9905 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4568   27.0058   -0.2876 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4711   28.6025    4.5856 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525   28.8093    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245   29.4627    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0914   28.4994   -4.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1035   28.5087   -7.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4725   26.9328    4.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4610   29.2603   -6.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3354   29.2691   -9.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1246   26.4095    3.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0318   25.0395    3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3467   26.8305   -2.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5367   27.7484   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637   28.6896   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280   27.4359   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9010   29.8345   -2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394   28.6080   -4.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1932   29.5441   -3.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4549   30.4000   -2.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7549   26.5905   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1344   25.0326    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8397   29.0021   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7928   28.0620    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3558   27.1805   -4.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6477   27.6210   -5.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2660   29.9506   -4.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1800   26.1523   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4007   26.8260    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 22  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  6  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  1  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  1  1  0  0  0
 21 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  CHG  2  23   1  24   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)CC3C2C3[NH2+]C4CC[NH+](CC4)Cc5ccncc5

> <Bemis Murcko SMILES>
C1CCC(CC1)CC2CCC(CC2)CC3C4C3C5CCCCC5C4

> <InChiKey>
MKCQRDAIZWXGSJ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z2629806131

> <Original SMILES>
FC1=CC=C2C(=C1)CC1C(NC3CCN(CC4=CC=NC=C4)CC3)C21

> <Molecular Weight (Calculated)>
339.450000000000

> <TPSA (Calculated)>
33.940002441406

> <Complexity (Calculated)>
0.658057510853

> <XLogP (Calculated)>
2.650000000000

> <Chemgauss4>
-19.144569396973

> <Predicted Score>
-12.124515533447

> <QED>
0.929000000000

> <TPSA>
28.160000000000

> <FSP3>
0.476000000000

> <sLogP>
3.113000000000

> <MW>
337.442000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
38

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
31

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
1

> <HBA>
3

> <HAC>
25

> <reaction>
270004

> <reagent2>
2041815

> <reagent1>
23691496

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-002709183201
  -OEChem-05062620033D

 40 43  0     0  0  0  0  0  0999 V2000
    6.3543   27.0634    4.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   27.9682    3.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4035   27.0238    3.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2890   28.1307   -1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0300   23.0063    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709   28.8052    2.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8497   29.1257   -2.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3955   27.9085   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   27.9029    2.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8853   23.1197   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8161   24.3021    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4189   27.0264    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026   28.7626   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4187   27.9189    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4335   22.0294   -1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0002   24.8859    2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5613   25.1963    1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3733   28.7959    1.9562 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1936   24.3873   -0.7947 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4169   27.0354    1.3798 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2773   28.8140    0.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5283   25.0824    0.1435 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4848   26.1211    0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3629   29.7967   -2.0360 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3464   26.3895    5.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853   28.0151    4.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196   26.3215    3.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2124   27.5888   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248   22.1103    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   29.5292    2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3329   29.4898   -3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7659   21.7926   -2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4243   22.2808   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5778   21.1001   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4878   25.8079    2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0118   24.2027    2.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0602   24.2800    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9895   25.6191    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6064   26.0919    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2131   26.1436   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 18  2  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  2  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 20  2  0  0  0  0
 12 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccnc(c1)c2nc(c3ccsc3n2)NCCc4ccn[nH]4

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CC3CCCC3C(C2)CCCC4CCCC4

> <InChiKey>
AAUBLQNPXJAYSB-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-002709183201

> <Original SMILES>
CC1=NNC(CCNC2=NC(C3=CC=CC=N3)=NC3=C2C=CS3)=C1

> <Molecular Weight (Calculated)>
336.410000000000

> <TPSA (Calculated)>
79.379997253418

> <Complexity (Calculated)>
0.410542011261

> <XLogP (Calculated)>
2.600000000000

> <Chemgauss4>
-19.127103805542

> <Predicted Score>
-11.540809631348

> <QED>
0.583000000000

> <TPSA>
79.380000000000

> <FSP3>
0.176000000000

> <sLogP>
3.439000000000

> <MW>
336.424000000000

> <Hydrogen-bond Donors (Calculated)>
2

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
39

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
22

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
2

> <HBA>
6

> <HAC>
24

> <reaction>
27

> <reagent2>
4859753

> <reagent1>
26059476

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-002193581893
  -OEChem-05062620033D

 40 42  0     0  0  0  0  0  0999 V2000
    5.4203   27.6995    3.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265   28.7964    3.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5833   27.2107    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0635   26.6209    2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5629   28.4916    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3196   22.7363   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   27.1639    3.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532   28.8976    2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2436   26.3906    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7430   28.2612   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2232   27.6714    1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1295   22.9637   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1978   23.9708    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1201   25.2961    1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5776   21.9758   -2.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4712   24.4261    1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1068   29.1369   -1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4960   24.2422   -1.3331 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9138   24.8293   -0.2736 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   27.9000    2.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4801   25.4349    1.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6581   24.2822    2.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2864   28.7940   -1.8364 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1829   29.1294   -2.2451 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2458   30.4462   -0.8794 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245   27.3385    4.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   29.4424    3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5028   27.0330   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8015   25.9803    2.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9104   29.3124    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8848   21.8070    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858   26.3222    3.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3102   29.5958    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8605   21.8951   -3.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5614   22.2344   -2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6947   20.9675   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9614   23.5841    2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1670   24.8469    2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0485   25.8245   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7946   26.2548    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 20  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccn(c1)c2cccc(c2)CNCc3ccn[nH]3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCC2CCCC(C2)C3CCCC3

> <InChiKey>
CKXRNAVISGUJSP-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-002193581893

> <Original SMILES>
CC1=NNC(CNC(=O)C2=CC(N3C=CC=C3)=CC(C(F)(F)F)=C2)=C1

> <Molecular Weight (Calculated)>
348.320000000000

> <TPSA (Calculated)>
62.709999084473

> <Complexity (Calculated)>
0.430606245995

> <XLogP (Calculated)>
3.140000000000

> <Chemgauss4>
-19.124353408813

> <Predicted Score>
-12.192231178284

> <QED>
0.758000000000

> <TPSA>
62.710000000000

> <FSP3>
0.176000000000

> <sLogP>
3.458000000000

> <MW>
348.328000000000

> <Hydrogen-bond Donors (Calculated)>
2

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
40

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
32

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
2

> <HBA>
3

> <HAC>
25

> <reaction>
527

> <reagent2>
7834957

> <reagent1>
2799106

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2148845085
  -OEChem-05062620033D

 56 60  0     1  0  0  0  0  0999 V2000
    5.3724   29.1419    2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825   28.9314    3.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4741   28.4666    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4971   26.7420   -6.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   28.0422    4.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9351   26.1233   -5.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9737   28.9426   -5.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5747   26.0638    3.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912   27.5653    2.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4009   28.3428   -4.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7733   28.8394   -3.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5173   28.1298   -6.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259   26.7319    2.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776   27.3743    3.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3957   26.9471   -4.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4216   27.7511   -2.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5106   30.2427   -2.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4774   30.2903   -1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665   29.2314   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7117   27.7983   -1.2104 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1254   28.7595   -7.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1188   26.5983    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164   25.9870    2.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028   26.9551    1.1383 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6355   26.4576    4.3422 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7872   26.6151   -3.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707   26.8712   -0.1861 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.7217   26.0219    1.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152   29.8378    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238   29.4665    3.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7649   28.6409    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9226   26.1205   -7.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746   27.8799    5.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9201   25.0424   -5.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9921   30.0248   -5.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3342   25.3425    3.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4523   30.6875   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512   30.8431   -3.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4753   31.2907   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4726   30.1188   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7584   29.4365   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0391   29.3326    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675   27.4966   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3679   28.8926   -8.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5578   29.7395   -7.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9380   28.1418   -8.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694   27.2597    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0172   25.5819    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1295   26.2337    3.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9795   24.9587    1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7424   27.9896    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5794   26.1242    5.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6376   25.6709   -2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2067   25.9073   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2742   27.0645   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1170   25.3912    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 27  1  6  0  0  0
 22 24  1  0  0  0  0
 23 24  1  6  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  CHG  1  27   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c(c[nH]2)CC[NH2+]C3CCCc4c3[nH]c5c4cccc5

> <Bemis Murcko SMILES>
C1CCC2C(C1)CCC2CCCC3CCCC4C3CC5C4CCCC5

> <InChiKey>
XXLPSOVUWQCRAF-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z2148845085

> <Original SMILES>
CC1=CC=C2NC3=C(CCCC3NC(CO)CC3=CNC4=CC=CC=C34)C2=C1

> <Molecular Weight (Calculated)>
374.500000000000

> <TPSA (Calculated)>
68.419998168945

> <Complexity (Calculated)>
0.686475872993

> <XLogP (Calculated)>
3.840000000000

> <Chemgauss4>
-19.123411178589

> <Predicted Score>
-15.189419746399

> <QED>
0.415000000000

> <TPSA>
63.840000000000

> <FSP3>
0.333000000000

> <sLogP>
4.528000000000

> <MW>
373.500000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
2

> <Hetero Bemis Murcko ID>
19

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
17

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
4

> <HBA>
2

> <HAC>
28

> <reaction>
269862

> <reagent2>
357978

> <reagent1>
2231601

> <PAINS>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-003140025761
  -OEChem-05062620033D

 46 49  0     1  0  0  0  0  0999 V2000
    8.5414   26.5679    2.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400   26.4743    3.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542   28.4984    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7434   28.1778   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7838   25.1151   -5.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5986   27.5800    1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1388   26.3638   -5.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957   27.3926    3.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4528   28.4047    2.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7361   27.6775    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0506   28.0603   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2418   26.2141   -6.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6734   28.4259   -2.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3228   27.2465   -6.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2283   28.4189   -5.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6016   28.7985   -5.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2811   27.6248   -4.3474 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2257   27.2705    4.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   29.3991    2.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3290   24.2420   -5.9451 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9429   27.2722    1.3447 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7207   27.5175    0.2766 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3896   24.9414   -6.6107 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6897   27.4310   -3.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1474   29.5499   -2.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3481   25.8451    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4054   25.6823    4.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928   29.2900    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9172   28.5698   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5638   24.8019   -4.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7135   27.6133   -7.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256   26.8323   -6.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891   29.2879   -6.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5452   28.1476   -4.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2554   29.1235   -5.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4937   29.6603   -4.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363   27.8617   -4.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976   27.8528    5.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   27.6319    3.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496   26.2245    4.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   29.0375    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570   29.5794    3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239   30.3671    2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7050   27.2888    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8963   24.4854   -7.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3333   26.5042   -2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 20  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 21  2  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  1  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)c2cc([nH]n2)CNC3CCCc4c3cn[nH]4

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CCC(C2)CCC3CCCC4C3CCC4

> <InChiKey>
CRZOKXMUVIZCJQ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-003140025761

> <Original SMILES>
CC1=CC=C(C2=NNC(C(=O)NC3CCCC4=C3C=NN4)=C2)C=C1C

> <Molecular Weight (Calculated)>
335.400000000000

> <TPSA (Calculated)>
86.459999084473

> <Complexity (Calculated)>
0.549530446529

> <XLogP (Calculated)>
2.770000000000

> <Chemgauss4>
-19.120416641235

> <Predicted Score>
-13.152570724487

> <QED>
0.687000000000

> <TPSA>
86.460000000000

> <FSP3>
0.316000000000

> <sLogP>
3.224000000000

> <MW>
335.411000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
41

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
33

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
3

> <HBA>
3

> <HAC>
25

> <reaction>
22

> <reagent2>
4231485

> <reagent1>
928444

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-004291369205
  -OEChem-05062620033D

 46 50  0     1  0  0  0  0  0999 V2000
    5.3677   28.8821    2.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   28.3277    3.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910   28.6419    1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8147   28.3071   -5.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   27.5176    4.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4062   27.3799   -6.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1481   26.6287   -4.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6219   27.9362    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061   26.5966    3.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277   23.9385   -6.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076   27.8284    2.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8572   27.3847    2.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702   27.9403   -4.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7478   25.6841   -5.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678   27.2862    3.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8946   26.0797   -6.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8481   27.6818    1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9039   28.1537   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2371   28.4614   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6019   29.1875   -3.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0898   28.9745   -3.3555 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0682   24.3510   -5.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8726   28.0468    0.5531 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9605   26.5429    4.4021 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7068   24.9433   -6.9954 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1991   27.7596    1.6800 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5980   28.6395   -2.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3480   28.5884   -2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333   29.5083    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   28.5276    3.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737   29.0815    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4542   29.3311   -5.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477   27.0867    5.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7432   27.6620   -7.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8134   26.3442   -3.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6679   27.9610   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9932   26.0680    3.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4428   22.9360   -6.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1268   28.2574   -3.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9597   29.5330   -4.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8953   29.9442   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6227   29.9355   -3.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583   26.0315    5.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1379   24.8628   -7.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7285   27.6286    2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2810   28.5907   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 22  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 21  1  6  0  0  0
 21 27  1  0  0  0  0
 23 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c(c[nH]2)c3cc(n[nH]3)CNCc4ccc5c(c4)nc[nH]5

> <Bemis Murcko SMILES>
C1CCC2C(C1)CCC2C3CCC(C3)CCCC4CCC5CCCC5C4

> <InChiKey>
BJJNVNXECPDIPF-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-004291369205

> <Original SMILES>
CC(NC(=O)C1=NNC(C2=CNC3=CC=CC=C23)=C1)C1=CC=C2NC=NC2=C1

> <Molecular Weight (Calculated)>
370.410000000000

> <TPSA (Calculated)>
102.250000000000

> <Complexity (Calculated)>
0.635025262833

> <XLogP (Calculated)>
3.190000000000

> <Chemgauss4>
-19.113193511963

> <Predicted Score>
-14.618570327759

> <QED>
0.385000000000

> <TPSA>
102.250000000000

> <FSP3>
0.095000000000

> <sLogP>
3.925000000000

> <MW>
370.416000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
42

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
34

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
4

> <HBA>
3

> <HAC>
28

> <reaction>
22

> <reagent2>
3979201

> <reagent1>
26360230

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z3514153886
  -OEChem-05062620033D

 36 38  0     1  0  0  0  0  0999 V2000
    9.0774   27.1094    3.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715   27.4564    3.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8741   22.7981   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954   27.4287    1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7885   28.1548    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668   28.1375    2.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4717   28.4850    1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9360   22.4567    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3221   23.6442    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3846   25.6526    1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2996   28.5494   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8170   28.6278   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276   27.0663    1.5102 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2342   23.9923    1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8607   24.1004   -0.7902 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9067   24.5879    0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6825   25.3044    1.5367 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3649   27.3368    0.0601 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5457   24.9293    2.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   28.4664    2.9091 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6864   29.1474    0.4649 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6453   20.7507    1.1879 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6958   26.5829    3.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3844   27.1962    4.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5692   22.1563   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9653   27.8244   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8720   29.5220   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1944   28.7781   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1993   29.4196    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7195   27.7304    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4164   23.2657    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6088   23.9780    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7047   25.5792   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2773   26.0039    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0281   26.5598   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3887   27.3397   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  6  0  0  0
 10 17  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  CHG  1  18   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)CC[NH2+]C2CNCc3ccn[nH]3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCC2CCCC3C2CCCC3

> <InChiKey>
NPQBUGUOJMAHHA-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z3514153886

> <Original SMILES>
O=C(NCC1=C(Br)C=NN1)C1NCCC2=C(F)C(F)=CC=C21

> <Molecular Weight (Calculated)>
372.190000000000

> <TPSA (Calculated)>
74.389999389648

> <Complexity (Calculated)>
0.480752021074

> <XLogP (Calculated)>
1.930000000000

> <Chemgauss4>
-19.111518859863

> <Predicted Score>
-12.386259078979

> <QED>
0.773000000000

> <TPSA>
69.810000000000

> <FSP3>
0.286000000000

> <sLogP>
1.954000000000

> <MW>
371.185000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
43

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
35

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
3

> <HBA>
3

> <HAC>
22

> <reaction>
240690

> <reagent2>
26059067

> <reagent1>
2373462

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z4055397059
  -OEChem-05062620033D

 51 55  0     1  0  0  0  0  0999 V2000
    5.3515   28.9954    2.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   28.4718    3.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   28.6473    1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314   27.5860    4.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4869   27.7133    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8927   26.3780    3.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3966   27.7560    2.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020   27.1989    2.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234   27.2470    3.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7032   27.4229    1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7775   27.8266   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1350   28.1327   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6782   28.5584   -6.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6930   27.4601   -5.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8106   28.2543   -8.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7958   26.8425   -7.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6851   26.2380   -5.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1665   27.2216   -4.2690 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4766   27.2700   -6.5676 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9968   28.4967   -3.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7423   27.6248    0.4507 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7541   26.4133    4.3216 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0575   27.3819    1.5812 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970   28.1903   -2.1572 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5528   27.1851   -8.7549 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2395   28.3368   -2.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8885   26.5752   -4.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673   29.6820    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   28.7560    3.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555   29.0643    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   27.1791    5.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5337   27.8267   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   25.7707    3.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3571   29.3904   -7.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0763   28.8464   -5.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0703   28.4936   -5.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5349   26.7914   -5.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8400   27.8319   -7.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6739   29.1131   -8.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6061   27.4313   -8.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9907   25.7730   -8.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6128   26.3101   -5.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0027   25.2080   -5.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8257   26.5338   -3.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9748   28.9762   -3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2923   29.1384   -3.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6166   25.9012    5.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5819   27.1947    2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1743   28.0684   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9553   26.3536   -8.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7898   27.4975   -9.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  2  0  0  0  0
 12 24  1  0  0  0  0
 12 26  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  1  0  0  0
 18 27  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  CHG  1  25   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c(c[nH]2)c3cc(n[nH]3)CNCC4CC5(CC[NH2+]C5)CO4

> <Bemis Murcko SMILES>
C1CCC2C(C1)CCC2C3CCC(C3)CCCC4CCC5(C4)CCCC5

> <InChiKey>
HIRYGGCGLSVVJM-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z4055397059

> <Original SMILES>
O=C(NCC1CC2(CCNC2)CO1)C1=NNC(C2=CNC3=CC=CC=C23)=C1

> <Molecular Weight (Calculated)>
366.440000000000

> <TPSA (Calculated)>
99.410003662109

> <Complexity (Calculated)>
0.681096792221

> <XLogP (Calculated)>
1.460000000000

> <Chemgauss4>
-19.078334808350

> <Predicted Score>
-13.534317970276

> <QED>
0.569000000000

> <TPSA>
94.830000000000

> <FSP3>
0.400000000000

> <sLogP>
2.056000000000

> <MW>
365.437000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
44

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
36

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
4

> <HBA>
4

> <HAC>
27

> <reaction>
240690

> <reagent2>
3979201

> <reagent1>
4328214

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1618585080
  -OEChem-05062620033D

 52 56  0     1  0  0  0  0  0999 V2000
    5.1958   28.4745    3.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048   27.5989    4.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404   28.7407    1.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1674   27.4257   -2.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5744   27.8614    2.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418   27.3486    2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573   29.0377    2.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842   27.3096    3.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781   26.5086    3.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9491   27.9739   -2.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2445   28.1050   -4.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9260   28.4345   -6.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7400   29.0298   -6.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8524   29.3167   -5.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1539   29.0121   -3.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6302   27.5810    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5647   25.7638    3.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1891   25.7405    1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0888   27.1155    1.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4653   29.9686    2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044   29.3293   -2.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3237   28.1068   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3391   26.4919    4.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3834   28.3944   -3.7617 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3227   27.5207   -4.2338 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7341   27.0316   -0.2750 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2731   28.7142    4.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994   27.1620    5.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388   29.1820    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9639   26.9733   -2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6195   28.1989   -6.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4154   29.3099   -7.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124   29.7991   -5.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1666   27.0848    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304   28.6545    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2645   26.2244    3.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3798   24.7388    3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2440   25.4827    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128   24.9702    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6548   27.8646    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   31.0018    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921   29.9108    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   29.7179    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311   28.4884   -2.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   30.2150   -3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7630   29.5226   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5985   29.0566   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308   28.0693   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4016   25.9597    4.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1313   27.1972   -4.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7534   27.0559   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5188   26.1166   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 23  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 21  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  6  0  0  0
 22 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
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 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  CHG  2  25   1  26   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c3c([nH]2)CCC(C3)[NH2+]Cc4c[nH+]c5n4cccc5

> <Bemis Murcko SMILES>
C1CCC2C(C1)CCC2CCC3CCC4CC5CCCCC5C4C3

> <InChiKey>
VZFSIXCGNONPLH-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1618585080

> <Original SMILES>
CC1=CC=C2NC3=C(CC(NCC4=CN=C5C=CC=C(C)N45)CC3)C2=C1

> <Molecular Weight (Calculated)>
346.470000000000

> <TPSA (Calculated)>
50.950000762939

> <Complexity (Calculated)>
0.596533954144

> <XLogP (Calculated)>
3.640000000000

> <Chemgauss4>
-19.074716567993

> <Predicted Score>
-13.923294067383

> <QED>
0.588000000000

> <TPSA>
45.120000000000

> <FSP3>
0.318000000000

> <sLogP>
4.080000000000

> <MW>
344.462000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
0

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
45

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
37

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
2

> <HBA>
3

> <HAC>
26

> <reaction>
207

> <reagent2>
3061222

> <reagent1>
9554425

> <PAINS>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z4777020532
  -OEChem-05062620033D

 49 52  0     1  0  0  0  0  0999 V2000
    6.1822   27.5589    4.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909   28.7077    3.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3249   28.4230   -2.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1933   26.8931    3.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9564   28.3794   -3.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993   29.2047    2.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4621   28.9834   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   29.4568   -3.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0831   28.3440   -6.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2016   29.3107   -6.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5973   27.3934    2.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   28.8963   -4.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0038   28.5348    2.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2307   29.5003   -2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   29.9026   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682   27.7785    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6681   26.8435    1.6600 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9958   29.9631   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0489   26.8852    2.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1108   26.3591    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4098   28.4802   -7.8101 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2127   29.0952   -7.5021 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3598   28.8533   -5.6546 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5760   28.8280    0.7567 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4248   26.3769    2.0392 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4187   30.7780    0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3805   30.0527   -1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509   27.1863    5.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   29.2165    4.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2837   28.0207   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6513   26.0042    4.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6383   27.9402   -4.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161   30.0921    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7555   29.0140   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003   29.8624   -3.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0620   27.8979   -6.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4069   29.7789   -5.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5240   28.2452    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2090   27.2313   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4156   25.8183    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6715   30.8311   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932   29.0582   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   26.2876    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762   27.9171    2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9211   25.3231    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2104   26.9843    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9119   27.2653    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0279   25.6203    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3122   26.2578    3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 15 26  2  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  1  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  CHG  1  25   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)CCN2CCOc3cccc(c3)n4cnnc4

> <Bemis Murcko SMILES>
C1CCC(C1)C2CCCC(C2)CCCC3CCC4C3CCCC4

> <InChiKey>
MEFIRWHDWANQJV-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z4777020532

> <Original SMILES>
NCCC1CN(C(=O)COC2=CC=CC(N3C=NN=C3)=C2)C2=CC=CC=C21

> <Molecular Weight (Calculated)>
364.420000000000

> <TPSA (Calculated)>
87.889999389648

> <Complexity (Calculated)>
0.561653077602

> <XLogP (Calculated)>
1.410000000000

> <Chemgauss4>
-19.073766708374

> <Predicted Score>
-12.745165824890

> <QED>
0.725000000000

> <TPSA>
86.270000000000

> <FSP3>
0.250000000000

> <sLogP>
2.125000000000

> <MW>
363.421000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
46

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
38

> <Design Unit ID>
1

> <RotBonds>
6

> <HBD>
1

> <HBA>
6

> <HAC>
27

> <reaction>
240690

> <reagent2>
9145214

> <reagent1>
2015795

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1142290707
  -OEChem-05062620033D

 51 53  0     1  0  0  0  0  0999 V2000
   14.9847   21.8635    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9955   28.7073    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9652   27.0690    2.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0651   28.5416   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0349   26.9033    1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2564   22.5539    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3333   22.1382    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9456   27.9710    1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0848   27.6396    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9247   23.4736   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3626   28.1202   -1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6291   27.6836   -2.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337   29.0738    3.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774   29.0551    2.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406   27.4042    4.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2899   27.6786    4.5111 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0631   27.5854    6.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7577   25.1506   -2.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7338   25.6929   -3.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9614   23.0436    0.3532 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2454   23.7224   -0.5829 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8894   28.1360    2.8434 N   0  0  3  0  0  0  0  0  0  0  0  0
   11.1546   27.4739   -0.6670 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1935   24.1658   -1.6658 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6317   26.3424   -2.8619 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7020   28.9708   -2.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4853   28.5276   -2.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5110   21.1308    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070   29.4137    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365   26.4901    3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0947   29.1215   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8250   26.1986    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1939   22.3678   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9584   21.6316    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583   29.8446    4.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   29.2805    3.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376   28.6688    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173   30.0607    2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496   27.7914    4.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180   26.3317    3.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   26.9611    4.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090   28.2924    6.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878   26.5775    6.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235   27.8170    6.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1748   25.9482   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5770   24.6658   -3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1953   26.4379   -4.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3162   24.8946   -4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8716   26.7957   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2006   23.9617   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8281   25.7732   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8 22  1  1  0  0  0
  9 23  1  0  0  0  0
 10 21  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 26  2  0  0  0  0
 12 25  1  0  0  0  0
 12 27  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1cc(nnc1)NCCNCCNc2ccc(cc2)N3CCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCCCC2CCC(CC2)C3CCCC3

> <InChiKey>
RHCHVAKQCCVNOI-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1142290707

> <Original SMILES>
CC1CCN(C2=CC=C(NC(=O)C(=O)NCCNC3=CC=CN=N3)C=C2)C1

> <Molecular Weight (Calculated)>
368.430000000000

> <TPSA (Calculated)>
99.250000000000

> <Complexity (Calculated)>
0.579500317574

> <XLogP (Calculated)>
0.940000000000

> <Chemgauss4>
-19.064767837524

> <Predicted Score>
-11.751880645752

> <QED>
0.528000000000

> <TPSA>
99.250000000000

> <FSP3>
0.368000000000

> <sLogP>
1.490000000000

> <MW>
368.441000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
2

> <Hetero Bemis Murcko ID>
22

> <Bemis Murcko Rank>
4

> <Bemis Murcko ID>
20

> <Design Unit ID>
1

> <RotBonds>
6

> <HBD>
3

> <HBA>
6

> <HAC>
27

> <reaction>
2718

> <reagent2>
2420462

> <reagent1>
2202473

> <lead-like>
True

> <NIH>
True

> <BRENK>
True

> <PAINS>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-003169912381
  -OEChem-05062620033D

 38 41  0     0  0  0  0  0  0999 V2000
   10.4537   29.6780   -2.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6218   28.9264   -2.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251   29.5323   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286   29.3499    3.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7612   28.0291   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5645   28.6350   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   28.4006    4.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744   29.5651    2.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7658   25.6759    2.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7326   27.8834   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719   27.8778    2.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050   27.6858    4.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   28.8355    2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4138   25.4784    2.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801   26.9312    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9084   26.3512    3.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5456   24.6105    2.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7300   27.0400    2.5830 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263   26.5789    1.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141   26.7040    4.6600 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914   26.2676    1.1098 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.8151   25.3900    3.9701 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4657   29.0533    0.7801 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3464   30.3772   -3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4229   29.0408   -3.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   30.1180   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   29.9313    4.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6749   27.4477   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7580   28.5281   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928   28.2320    5.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   30.3107    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6003   25.3067    2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8121   24.0703    2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1429   23.8615    3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9482   26.9250    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9596   26.3107    5.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9058   26.3365    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0325   25.1613    4.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  CHG  1  21   1
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)c2[nH]cc([nH+]2)CNc3[nH]c4ccccc4n3

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CCC(C2)CCC3CC4CCCCC4C3

> <InChiKey>
DNTKHVWFBVLKFF-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-003169912381

> <Original SMILES>
FC1=CC=CC2=C1N=C(NCC1=CNC(C3=CC=CC=C3)=N1)N2

> <Molecular Weight (Calculated)>
308.330000000000

> <TPSA (Calculated)>
70.639999389648

> <Complexity (Calculated)>
0.389180004597

> <XLogP (Calculated)>
3.560000000000

> <Chemgauss4>
-19.049930572510

> <Predicted Score>
-14.126587867737

> <QED>
0.538000000000

> <TPSA>
69.390000000000

> <FSP3>
0.059000000000

> <sLogP>
3.704000000000

> <MW>
307.332000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
47

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
39

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
3

> <HAC>
23

> <reaction>
207

> <reagent2>
194703

> <reagent1>
8537449

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z5004457426
  -OEChem-05062620033D

 45 48  0     1  0  0  0  0  0999 V2000
    9.1176   28.8679   -2.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624   28.9990   -4.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207   29.0260    2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445   29.3988    3.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   27.6186    4.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9282   28.4543   -3.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7910   28.5261   -1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8840   27.2397    3.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2437   28.7953   -4.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1671   28.3289   -1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140   27.9509    2.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304   28.6980    4.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4362   28.3027   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0911   28.3771    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7609   26.0406    3.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695   26.2348    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9518   25.9705    2.8268 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0056   28.9441   -5.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0790   26.9237    3.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4835   27.9912    0.3009 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153   28.0145   -0.5592 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8165   27.5492    1.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286   26.3169    4.3553 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.3247   29.1816   -0.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   29.0676    5.3566 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0439   29.0293   -3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3483   29.2636   -5.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   29.6402    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825   30.2489    3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627   27.0680    5.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0008   28.2931   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061   26.0890    4.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1692   25.1168    3.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041   26.2008    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794   25.4280    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3678   24.9359    2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3470   29.9789   -5.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8808   28.2830   -5.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3860   28.6778   -6.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790   27.8743    3.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7766   27.0782    2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4391   27.8044   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4746   25.5902    4.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1941   25.8794    5.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3853   27.0205    4.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 22  1  0  0  0  0
 14 24  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  1  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)CCCN2Cc3c4ccccc4[nH]n3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CCCC2CC3CCC4C3CCCC4

> <InChiKey>
GKJICGCSDMTGOZ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z5004457426

> <Original SMILES>
CC1=CC=C2C(C(=O)N3CC(CN)CC4=CC(F)=CC=C43)=NNC2=C1

> <Molecular Weight (Calculated)>
339.390000000000

> <TPSA (Calculated)>
76.629997253418

> <Complexity (Calculated)>
0.566705107689

> <XLogP (Calculated)>
2.440000000000

> <Chemgauss4>
-19.049766540527

> <Predicted Score>
-15.274912834167

> <QED>
0.754000000000

> <TPSA>
75.010000000000

> <FSP3>
0.263000000000

> <sLogP>
2.788000000000

> <MW>
338.386000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
48

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
40

> <Design Unit ID>
1

> <RotBonds>
2

> <HBD>
2

> <HBA>
3

> <HAC>
25

> <reaction>
240690

> <reagent2>
3009257

> <reagent1>
11869145

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-002942640186
  -OEChem-05062620033D

 49 52  0     1  0  0  0  0  0999 V2000
    4.6964   28.1001    3.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203   29.0133    2.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984   27.0935    4.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462   28.9199    2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243   27.0001    3.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287   27.3032    2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7702   27.1984    1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5220   28.2423    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2192   28.4733   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7635   28.1464   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1483   27.9133    2.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206   27.8168    1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8567   27.6276    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5554   28.1529   -1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4812   28.3062   -2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0345   24.6433   -5.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0113   25.8191   -5.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7992   27.8646   -6.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6492   24.8816   -5.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5117   27.2462   -6.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4354   27.2082   -4.7754 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9307   27.6434   -0.4008 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5641   27.2214   -3.6276 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6766   25.8013   -6.8563 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.1241   29.3460   -2.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   28.1741    4.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188   29.7982    2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474   26.3830    4.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842   29.6396    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5177   26.2105    3.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4441   26.9742    3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6322   26.7973    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6587   28.6428   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6288   28.8981   -2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5171   23.8328   -5.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9073   24.2525   -4.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7721   25.5880   -4.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594   25.8568   -6.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5381   27.8833   -6.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5960   28.9187   -5.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2303   23.9344   -6.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9539   25.2878   -4.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810   27.3447   -5.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2189   27.7370   -7.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2867   27.8494   -4.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8608   27.3235   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0465   26.3701   -3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5213   25.6492   -7.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938   25.5395   -7.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  6  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  CHG  1  24   1
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)c2ccc3c(c2)cc([nH]3)CNC4CCC[NH2+]CC4

> <Bemis Murcko SMILES>
C1CCCC(CC1)CCC2CC3CCC(CC3C2)C4CCCCC4

> <InChiKey>
RXQYLBTZWGTYMW-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-002942640186

> <Original SMILES>
O=C(NC1CCCNCC1)C1=CC2=CC(C3=CC=CC=C3)=CC=C2N1

> <Molecular Weight (Calculated)>
334.430000000000

> <TPSA (Calculated)>
61.500000000000

> <Complexity (Calculated)>
0.511945366859

> <XLogP (Calculated)>
3.780000000000

> <Chemgauss4>
-19.045635223389

> <Predicted Score>
-12.875363349915

> <QED>
0.684000000000

> <TPSA>
56.920000000000

> <FSP3>
0.286000000000

> <sLogP>
3.707000000000

> <MW>
333.435000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
49

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
41

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
3

> <HBA>
2

> <HAC>
25

> <reaction>
240690

> <reagent2>
9115364

> <reagent1>
7752836

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z3135193738
  -OEChem-05062620033D

 49 52  0     1  0  0  0  0  0999 V2000
   10.4315   29.3690   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3962   29.2732   -1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   29.3784    2.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841   29.3852    3.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6900   29.3443   -2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122   27.6083    4.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0798   29.4023   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0163   29.2023   -2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6511   29.2564   -3.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2326   27.5991    3.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822   28.4986    2.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486   28.5031    4.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0595   29.4988    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0773   29.1366   -3.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3371   26.5756    3.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2091   29.1679   -4.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9430   27.3274    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5512   28.6153   -5.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945   26.9600    2.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5050   25.8192    2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0113   28.4718    1.1743 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3176   29.3763   -5.6284 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.0579   25.5542    3.7349 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.3392   30.4943    0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   28.5034    5.4616 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7469   29.4188    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4477   29.2533   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7624   30.0654    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453   30.0755    3.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335   29.3692   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4243   26.9098    5.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4916   30.1436   -4.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8951   28.4845   -3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7098   26.4729    4.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161   25.6068    3.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953   28.1741   -4.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4570   29.9294   -4.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7873   27.5531    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3971   26.4881    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2736   28.7709   -6.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2791   27.5551   -5.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126   27.8353    2.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3338   26.0895    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0274   24.9051    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961   29.1031   -6.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5409   30.3797   -5.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6320   26.1672    4.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0736   25.7123    3.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881   24.5823    4.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 25  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  1  0  0  0
 20 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  CHG  2  22   1  23   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)CCCN2Cc3ccc4c(c3)C[NH2+]CC4

> <Bemis Murcko SMILES>
C1CCC2CC(CCC2C1)CC3CCCC4C3CCCC4

> <InChiKey>
PIQYBNFNJTUHKW-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z3135193738

> <Original SMILES>
NCC1CC2=CC(F)=CC=C2N(C(=O)C2=CC=C3CCNCC3=C2)C1

> <Molecular Weight (Calculated)>
341.420000000000

> <TPSA (Calculated)>
64.559997558594

> <Complexity (Calculated)>
0.550657212734

> <XLogP (Calculated)>
1.860000000000

> <Chemgauss4>
-19.043508529663

> <Predicted Score>
-13.835557937622

> <QED>
0.882000000000

> <TPSA>
58.360000000000

> <FSP3>
0.350000000000

> <sLogP>
2.249000000000

> <MW>
339.414000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
50

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
42

> <Design Unit ID>
1

> <RotBonds>
2

> <HBD>
2

> <HBA>
3

> <HAC>
25

> <reaction>
240690

> <reagent2>
4203653

> <reagent1>
11869145

> <350/3_lead-like>
True

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-005104214338
  -OEChem-05062620033D

 49 52  0     1  0  0  0  0  0999 V2000
    5.5539   27.1965    4.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7448   28.1563    3.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8015   26.8483    3.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5418   26.5148    2.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667   28.7874    2.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5896   26.5838    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7110   21.9102   -3.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7077   23.1290   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4121   28.2709   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0172   22.2389   -2.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203   27.4740    2.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373   27.3259    1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024   28.4383    2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3785   28.1978    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254   27.4531    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8837   21.4495   -2.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8938   23.8434   -4.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7004   28.2880   -1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9915   28.0640   -2.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0776   28.9731    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8758   25.1270   -6.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2793   26.3189   -3.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9271   25.1821   -4.8349 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0526   23.4282   -3.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5883   27.4978   -0.7891 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1292   26.7714   -3.1072 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   29.1188   -2.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7490   29.0126   -2.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9164   20.2810   -2.1528 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035   26.7190    5.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   28.4088    4.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4148   26.1054    4.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6056   25.8386    2.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   29.5275    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4627   25.9513    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8021   21.3197   -3.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7990   23.5008   -4.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531   28.9452   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9573   21.9240   -2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4863   28.7417   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   30.0465    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9057   24.9324   -5.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   26.0658   -6.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5887   24.3234   -6.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0573   26.0016   -3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6818   27.1741   -4.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9206   25.3795   -5.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3787   26.8748   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3957   26.0958   -2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 29  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 18 27  2  0  0  0  0
 19 26  1  0  0  0  0
 19 28  2  0  0  0  0
 21 23  1  6  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccc-2c(c1)Cc3c2ccc(c3)NCCNCCc4ccccn4

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
KAVCRAOTRMSWNE-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-005104214338

> <Original SMILES>
CC(CNC(=O)C(=O)NC1=CC=C2C(=C1)CC1=CC=CC=C12)C1=CC=C(F)C=N1

> <Molecular Weight (Calculated)>
389.420000000000

> <TPSA (Calculated)>
71.089996337891

> <Complexity (Calculated)>
0.624351501465

> <XLogP (Calculated)>
3.460000000000

> <Chemgauss4>
-19.040851593018

> <Predicted Score>
-12.669034957886

> <QED>
0.524000000000

> <TPSA>
71.090000000000

> <FSP3>
0.174000000000

> <sLogP>
3.650000000000

> <MW>
389.430000000000

> <Hydrogen-bond Donors (Calculated)>
2

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
51

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
43

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
2

> <HBA>
3

> <HAC>
29

> <reaction>
2718

> <reagent2>
11167

> <reagent1>
15216716

> <lead-like>
True

> <NIH>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2065935123
  -OEChem-05062620033D

 58 61  0     1  0  0  0  0  0999 V2000
    4.7770   28.7007    4.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213   27.6863    4.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043   29.2672    2.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   27.2129    4.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816   28.7999    2.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1345   27.7742    2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0783   28.3700    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1947   28.3507    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2740   27.4962   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1095   29.1915   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0357   27.7874   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3510   27.8246   -5.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7591   28.3439   -3.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6650   28.6597   -6.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2824   28.4817   -4.0735 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7670   28.9408   -8.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5083   30.1509    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2075   26.4681    2.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5421   29.4626   -3.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9430   29.3955   -7.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1594   28.4653   -6.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0482   29.1659    1.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2670   27.5064    2.1746 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1899   28.8509   -1.9035 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1790   30.0920   -1.4597 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.2966   28.9808   -5.5125 N   0  3  2  0  0  0  0  0  0  0  0  0
   10.5954   26.6710    0.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8543   29.0474    4.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626   27.2645    5.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186   30.0465    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731   26.4291    4.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0287   28.1854   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0516   26.9156   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4390   27.9312   -5.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1060   26.7641   -5.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9262   27.6531   -2.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2026   29.3120   -3.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1692   29.6193   -6.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5555   28.1351   -7.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7904   27.5041   -4.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9327   27.9215   -8.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8386   28.9485   -7.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6353   29.5935   -9.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721   31.1493    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311   29.9212   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096   30.1328    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8987   25.5220    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2090   26.7458    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2321   26.3450    3.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1850   30.3359   -2.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6219   29.7855   -3.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7577   30.4170   -7.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8446   29.4288   -8.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2838   28.4234   -5.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4306   27.4542   -6.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130   30.2378   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296   30.6383   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2160   30.0068   -5.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  1  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  6  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  CHG  2  25   1  26   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)NC(=C3CCN(C3)CC4CCC[NH2+]4)N2

> <Bemis Murcko SMILES>
C1CCC(C1)CC2CCC(C2)C3CC4CCCCC4C3

> <InChiKey>
FMQBTZRNJXWNCI-HNNXBMFYSA-N

> <Type>
S

> <Molecule ID>
Z2065935123

> <Original SMILES>
CCCN1CCC[C@H]1CN1CC(=O)C(=C2N(C)C3=CC=CC=C3N2C)C1=N

> <Molecular Weight (Calculated)>
369.500000000000

> <TPSA (Calculated)>
56.819999694824

> <Complexity (Calculated)>
0.782979488373

> <XLogP (Calculated)>
2.110000000000

> <Chemgauss4>
-19.037311553955

> <Predicted Score>
-12.178867340088

> <QED>
0.829000000000

> <TPSA>
53.880000000000

> <FSP3>
0.524000000000

> <sLogP>
2.521000000000

> <MW>
367.497000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
2

> <Hetero Bemis Murcko ID>
6

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
6

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
1

> <HBA>
5

> <HAC>
27

> <reaction>
1070

> <reagent2>
14518

> <reagent1>
3275430

> <lead-like>
True

> <LILLY>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1785361021
  -OEChem-05062620033D

 40 43  0     0  0  0  0  0  0999 V2000
    5.8877   28.0232    5.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   28.6168    4.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1251   27.7161    4.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138   27.2727    2.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599   28.9154    3.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6448   27.2086    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0703   28.2288    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7288   25.6191   -6.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   28.0120    3.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679   27.8151    2.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867   28.6090    2.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535   28.2892    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3262   27.6819    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6886   25.3128   -5.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4270   28.4541   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5660   28.0539   -2.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399   28.8312    1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3519   26.2079   -4.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0088   23.9865   -5.2336 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2719   23.4528   -6.2017 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5052   24.4334   -6.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2781   27.6031   -0.7058 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3975   26.8032   -3.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8036   29.4517   -2.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4794   28.8490   -2.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124   27.8003    6.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   28.8452    4.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9045   27.2576    5.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9741   26.9030    3.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   29.3732    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6270   26.7844    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8148   28.5966   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2076   26.5281   -6.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   28.2563    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   29.8974    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0783   25.6459   -3.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8958   27.0198   -4.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8670   24.2211   -7.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9455   26.8265   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5686   26.2647   -2.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 13  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 24  2  0  0  0  0
 16 23  1  0  0  0  0
 16 25  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccc-2c(c1)Cc3c2ccc(c3)NCCNCc4c[nH]nn4

> <Bemis Murcko SMILES>
C1CCC(C1)CCCCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
DCLBUWHYYYTHBE-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1785361021

> <Original SMILES>
O=C(NCC1=CNN=N1)C(=O)NC1=CC=C2C(=C1)CC1=CC=CC=C12

> <Molecular Weight (Calculated)>
333.340000000000

> <TPSA (Calculated)>
99.769996643066

> <Complexity (Calculated)>
0.439689546824

> <XLogP (Calculated)>
1.620000000000

> <Chemgauss4>
-19.034614562988

> <Predicted Score>
-13.787517547607

> <QED>
0.496000000000

> <TPSA>
99.770000000000

> <FSP3>
0.111000000000

> <sLogP>
1.631000000000

> <MW>
333.351000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
52

> <Bemis Murcko Rank>
4

> <Bemis Murcko ID>
5

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
3

> <HBA>
4

> <HAC>
25

> <reaction>
2718

> <reagent2>
11167

> <reagent1>
2085423

> <lead-like>
True

> <NIH>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2451622252
  -OEChem-05062620033D

 50 52  0     1  0  0  0  0  0999 V2000
    7.4930   28.9896    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7742   28.6481    1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904   27.6056    2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043   28.1838    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172   30.0307   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2323   29.1748   -1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8958   26.1955   -5.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   29.3056    2.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038   26.9894    3.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   28.4631    3.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824   27.9073    4.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1059   23.1156   -4.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1230   29.3639   -2.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2788   27.4390   -6.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938   22.8459   -7.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9967   28.5610   -5.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0104   23.7327   -5.8502 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4935   28.2428   -0.6233 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1536   30.0508   -1.4144 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5369   25.0466   -6.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8939   22.5514   -7.7327 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2688   30.8044   -0.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6375   26.2292   -4.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7795   27.0348    1.6592 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8071   28.0589   -3.8915 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   30.2823    2.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175   29.4833    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4295   26.0271    3.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7353   26.7933    4.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   29.0734    3.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214   27.6268    2.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   27.3525    5.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042   28.7441    4.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1017   22.9361   -5.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5122   22.1553   -4.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0198   23.7543   -3.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1634   29.3273   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   30.3371   -3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676   27.1629   -6.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9988   27.8054   -6.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6407   21.8814   -6.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8136   23.3367   -7.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9144   28.8946   -4.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708   29.4189   -5.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9985   23.8907   -5.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420   30.7426   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9150   25.1329   -7.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7703   21.5420   -7.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8351   23.0006   -8.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123   22.8935   -7.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  2  0  0  0  0
  6 13  1  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  6  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  CHG  1  21   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc[nH]1)CCCC3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCCC3

> <InChiKey>
RDQGKNNNMHFPAZ-JTQLQIEISA-N

> <Type>
S

> <Molecule ID>
Z2451622252

> <Original SMILES>
C[C@@H](CN)NC(=O)CCSCC1=NC2=C(C3=C(CCCC3)S2)C(=O)N1

> <Molecular Weight (Calculated)>
381.540000000000

> <TPSA (Calculated)>
102.489997863770

> <Complexity (Calculated)>
0.520109117031

> <XLogP (Calculated)>
1.200000000000

> <Chemgauss4>
-19.029651641846

> <Predicted Score>
-13.165396690369

> <QED>
0.638000000000

> <TPSA>
100.870000000000

> <FSP3>
0.588000000000

> <sLogP>
1.950000000000

> <MW>
380.539000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
2

> <Hetero Bemis Murcko ID>
9

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
9

> <Design Unit ID>
1

> <RotBonds>
7

> <HBD>
3

> <HBA>
6

> <HAC>
25

> <reaction>
240690

> <reagent2>
16495

> <reagent1>
3062763

> <lead-like>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z637298300
  -OEChem-05062620033D

 52 56  0     1  0  0  0  0  0999 V2000
   11.1744   27.9330   -7.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4558   22.8826   -4.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8872   22.2466   -5.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0910   24.1894   -4.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9356   22.8907   -6.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7545   29.2531    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973   28.9224    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1366   24.8516   -4.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5876   24.1917   -5.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337   27.8216    2.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8136   28.3825    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624   26.2324   -5.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5615   30.3399   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5314   29.3876   -1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0892   28.5435   -5.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7984   29.6425    2.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9896   27.1970    3.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512   28.8139    3.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0215   28.1643    4.2414 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2537   27.4349    5.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4492   29.5542   -2.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1556   28.4864   -3.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9074   27.4395   -6.0669 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3806   28.3208   -8.5063 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6119   26.1178   -4.7427 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7194   28.4147   -0.7543 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7121   25.0984   -6.5007 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5111   30.3295   -1.5047 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655   31.1723   -0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9299   29.4334   -5.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8949   27.1862    1.4793 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1925   22.3556   -3.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904   21.2321   -5.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5382   24.6740   -3.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4925   22.3983   -7.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323   30.5861    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040   29.8910    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4640   26.2728    3.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027   26.9237    4.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   29.4601    3.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   28.0294    2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103   28.9643    4.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   26.6334    4.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931   28.1317    5.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527   27.0105    6.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4678   29.4323   -2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3362   30.5672   -3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1214   28.5580   -4.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2982   27.5035   -3.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459   27.1594   -6.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1331   24.9511   -7.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4547   31.0489   -2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  3  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 27  1  0  0  0  0
 10 17  1  0  0  0  0
 10 31  1  0  0  0  0
 11 26  1  0  0  0  0
 11 31  1  0  0  0  0
 12 23  1  0  0  0  0
 12 25  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  2  0  0  0  0
 14 21  1  0  0  0  0
 14 26  2  0  0  0  0
 14 28  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  1  0  0  0
 15 30  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 22  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCCc4[nH]c5ccccc5n4)CCCC3

> <Bemis Murcko SMILES>
C1CCC2CC(CC2C1)CCCCC3CCC4C5CCCCC5CC4C3

> <InChiKey>
GNIJOGVGJPDJIN-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z637298300

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)C(C#N)C2=NC3=CC=CC=C3N2)=N1

> <Molecular Weight (Calculated)>
431.510000000000

> <TPSA (Calculated)>
115.290000915527

> <Complexity (Calculated)>
0.861066937447

> <XLogP (Calculated)>
3.210000000000

> <Chemgauss4>
-19.004350662231

> <Predicted Score>
-11.900470733643

> <QED>
0.499000000000

> <TPSA>
115.290000000000

> <FSP3>
0.348000000000

> <sLogP>
3.795000000000

> <MW>
431.521000000000

> <Hydrogen-bond Donors (Calculated)>
2

> <Hydrogen-bond Acceptors (Calculated)>
5

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
53

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
44

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
2

> <HBA>
6

> <HAC>
31

> <reaction>
276436

> <reagent2>
31878

> <reagent1>
1954

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z5316174022
  -OEChem-05062620033D

 53 56  0     1  0  0  0  0  0999 V2000
    7.4923   29.0635    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701   28.8244    1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1064   27.7140    2.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5231   28.1432    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827   30.1007   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3751   29.0304   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5845   28.3418   -3.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   29.6021    2.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849   27.1817    3.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448   29.2735    3.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4002   25.8221   -5.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4007   26.3929   -4.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2855   27.2724   -5.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634   27.7546    3.9784 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8704   25.9348   -6.0341 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5449   27.4455    5.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3536   29.1041   -2.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5713   28.2531   -2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0822   25.8685   -7.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4804   28.0924   -0.3882 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3852   30.0088   -1.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4483   27.4033   -4.2318 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6096   24.5570   -8.0327 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5037   30.9561   -0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4578   29.2107   -3.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860   26.9963    1.8453 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534   30.6783    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   29.3644    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358   26.0864    3.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196   27.4628    4.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277   29.7750    4.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   29.6836    3.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0402   24.7893   -5.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7622   26.4296   -6.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4400   26.8297   -3.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801   25.6361   -3.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3460   27.2974   -5.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0635   28.1198   -6.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924   27.2716    3.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4387   25.1274   -5.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901   27.9114    6.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353   26.3687    5.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   27.8322    5.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6441   30.1532   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8434   28.7909   -3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3196   27.1987   -1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0593   28.6254   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1396   25.9516   -7.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5078   26.6383   -8.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3782   30.6991   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2303   24.1929   -8.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6655   24.6306   -8.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5776   23.8636   -7.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  2  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  6  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 23  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  6  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CCCC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
JHZZMWOHGTXSSP-KIYNQFGBSA-N

> <Type>
S

> <Molecule ID>
Z5316174022

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)N2CC[C@@H](CN)C2)=N1

> <Molecular Weight (Calculated)>
375.510000000000

> <TPSA (Calculated)>
93.699996948242

> <Complexity (Calculated)>
0.642951726913

> <XLogP (Calculated)>
1.020000000000

> <Chemgauss4>
-18.991950988770

> <Predicted Score>
-15.157909393311

> <QED>
0.854000000000

> <TPSA>
92.080000000000

> <FSP3>
0.632000000000

> <sLogP>
1.849000000000

> <MW>
374.510000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
2

> <Hetero Bemis Murcko ID>
13

> <Bemis Murcko Rank>
3

> <Bemis Murcko ID>
1

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
2

> <HBA>
5

> <HAC>
26

> <reaction>
240690

> <reagent2>
31878

> <reagent1>
2049291

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1687261955
  -OEChem-05062620033D

 57 60  0     1  0  0  0  0  0999 V2000
    7.5985   29.1071    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9048   28.8669    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742   27.9358    2.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7677   28.3688    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2431   29.9851   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3308   29.1648   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8815   27.9912   -3.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077   29.4730    2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365   27.4555    4.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   29.2484    3.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7413   25.7654   -7.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9592   24.8537   -8.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   24.6537   -6.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6504   27.7966    4.3623 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7865   26.0196   -6.4195 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2833   27.5694    5.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0639   22.6280   -7.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2080   29.2708   -2.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9444   27.9601   -2.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4703   26.5477   -5.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6567   28.3691   -0.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840   29.9530   -1.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5337   26.7776   -4.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9819   24.1181   -7.6145 N   0  3  2  0  0  0  0  0  0  0  0  0
    6.2273   30.6721   -0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0299   28.9747   -4.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7899   26.9551   -6.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0139   27.3876    2.0475 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985   30.5496    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950   29.0206    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2816   26.3723    4.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7627   27.9374    4.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700   29.9365    4.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015   29.5013    4.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472   25.2507   -7.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0341   26.6864   -8.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3585   25.4171   -9.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5981   24.1354   -9.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8182   23.9675   -5.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1617   24.6819   -5.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323   27.1257    3.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802   28.2214    6.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755   26.5328    6.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281   27.7891    5.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0623   22.3280   -7.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2970   22.2102   -7.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8875   22.3469   -8.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9254   30.0696   -2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5892   29.5576   -3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5593   27.7517   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2437   27.1262   -2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2214   25.8174   -4.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9677   27.4960   -5.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0080   30.5404   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3404   26.0231   -3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0368   24.3865   -7.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2593   27.7661   -7.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4 21  1  0  0  0  0
  4 28  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  2  0  0  0  0
  6 18  1  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  6  0  0  0
 15 20  1  0  0  0  0
 15 27  1  1  0  0  0
 17 24  1  1  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  CHG  1  24   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCNCC4CC[NH2+]C4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
RVYMEYWJAPPPOV-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1687261955

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)NCC2(O)CCN(C)C2)=N1

> <Molecular Weight (Calculated)>
405.530000000000

> <TPSA (Calculated)>
99.519989013672

> <Complexity (Calculated)>
0.743580222130

> <XLogP (Calculated)>
0.460000000000

> <Chemgauss4>
-18.983154296875

> <Predicted Score>
-12.393166542053

> <QED>
0.696000000000

> <TPSA>
98.320000000000

> <FSP3>
0.650000000000

> <sLogP>
1.225000000000

> <MW>
404.536000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
4

> <Hetero Bemis Murcko ID>
5

> <Bemis Murcko Rank>
5

> <Bemis Murcko ID>
5

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
6

> <HAC>
28

> <reaction>
22

> <reagent2>
31878

> <reagent1>
27210469

> <PPI_modulators>
True

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2718425758
  -OEChem-05062620033D

 56 59  0     1  0  0  0  0  0999 V2000
    7.6089   29.1693    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073   28.8926    2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627   27.7667    2.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6442   28.2601    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754   30.2334   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4594   29.2048   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9464   27.9668   -3.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019   29.6491    2.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655   27.1953    3.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   29.2778    3.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3795   25.1406   -7.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5701   26.4237   -7.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4493   24.0349   -7.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434   27.7522    4.2218 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6545   26.2031   -6.4284 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7500   27.4007    5.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6513   24.0451   -5.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4187   29.3170   -2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   27.9402   -2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3517   26.4463   -5.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5859   28.2432   -0.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627   30.1756   -1.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3991   26.6921   -4.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652   24.7490   -6.6142 N   0  3  2  0  0  0  0  0  0  0  0  0
    6.5905   31.0821   -0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3012   28.9962   -4.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6359   27.0786    2.0135 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   30.7284    2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   29.4241    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237   26.1008    3.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3121   27.4576    4.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   29.7649    4.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099   29.6751    4.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7392   24.9591   -8.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2565   25.2005   -7.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2086   27.3063   -7.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9718   26.5480   -8.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0627   23.4205   -8.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9240   23.4050   -6.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   27.2844    3.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7459   26.8060   -6.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   27.8507    6.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506   26.3198    5.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   27.7765    5.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3947   24.0114   -4.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7708   24.6126   -5.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3768   23.0392   -5.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2434   29.9466   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9119   29.8158   -3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4554   27.5143   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1227   27.2635   -2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9488   25.5598   -4.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0138   27.3196   -5.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4386   30.8861   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0423   25.9028   -3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5357   24.7593   -7.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  2  0  0  0  0
  6 18  1  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  6  0  0  0
 15 20  1  0  0  0  0
 15 24  1  0  0  0  0
 17 24  1  1  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  1  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  CHG  1  24   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCNCC4CCC[NH2+]4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
SAVMIFSJNVHNDN-ZGTCLIOFSA-N

> <Type>
S

> <Molecule ID>
Z2718425758

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)NC[C@H]2CCCN2C)=N1

> <Molecular Weight (Calculated)>
389.530000000000

> <TPSA (Calculated)>
79.289993286133

> <Complexity (Calculated)>
0.698602199554

> <XLogP (Calculated)>
1.970000000000

> <Chemgauss4>
-18.981956481934

> <Predicted Score>
-13.666025161743

> <QED>
0.824000000000

> <TPSA>
78.090000000000

> <FSP3>
0.650000000000

> <sLogP>
2.252000000000

> <MW>
388.537000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
54

> <Bemis Murcko Rank>
6

> <Bemis Murcko ID>
5

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
2

> <HBA>
5

> <HAC>
27

> <reaction>
22

> <reagent2>
31878

> <reagent1>
3330743

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-002849551902
  -OEChem-05062620033D

 49 52  0     1  0  0  0  0  0999 V2000
    4.7163   28.1933    4.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949   28.8959    3.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   27.3687    4.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   28.7737    2.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275   27.2465    4.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   27.5658    2.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7455   27.4392    2.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372   27.9611    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9020   27.9164   -1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5477   27.8376    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1060   27.9490    2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3460   27.8226    2.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7215   27.5801    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2588   27.7094   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1058   27.6948   -2.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9334   24.8757   -5.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0675   26.2820   -4.4051 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8852   25.4575   -6.0076 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4816   26.8786   -5.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5985   27.3715   -6.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4021   27.9540   -5.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7442   27.5072   -0.1219 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2448   26.4653   -3.2091 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0251   24.9730   -7.3865 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.6322   28.7383   -2.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   28.2899    4.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   29.5393    2.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948   26.8224    5.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2138   29.3281    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110   26.6004    4.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5337   27.4595    3.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6689   27.2381    2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124   28.1608    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2323   28.1055   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8585   24.5249   -5.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5684   24.0815   -4.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1035   26.5657   -4.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8567   25.3260   -5.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1597   27.7769   -7.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2509   26.5407   -6.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1726   28.1445   -6.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0833   28.2811   -6.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7999   28.8051   -5.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5471   27.5489   -5.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125   27.3293    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8395   25.6312   -2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5449   25.6409   -7.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1078   24.8243   -7.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5312   24.0753   -7.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  6  0  0  0
 18 19  1  0  0  0  0
 18 24  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  CHG  1  24   1
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)c2ccc3c(c2)cc([nH]3)CNC4CCC4

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CCC3CC(CC3C2)CCC4CCC4

> <InChiKey>
LERBFWVWKMNWHV-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-002849551902

> <Original SMILES>
CC1(C)C(N)CC1NC(=O)C1=CC2=CC(C3=CC=CC=C3)=CC=C2N1

> <Molecular Weight (Calculated)>
334.430000000000

> <TPSA (Calculated)>
72.529998779297

> <Complexity (Calculated)>
0.620553791523

> <XLogP (Calculated)>
3.740000000000

> <Chemgauss4>
-18.978469848633

> <Predicted Score>
-13.356983184814

> <QED>
0.684000000000

> <TPSA>
70.910000000000

> <FSP3>
0.286000000000

> <sLogP>
3.691000000000

> <MW>
333.435000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
55

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
45

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
3

> <HBA>
2

> <HAC>
25

> <reaction>
240690

> <reagent2>
9115364

> <reagent1>
12496361

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z3550382519
  -OEChem-05062620033D

 59 61  0     1  0  0  0  0  0999 V2000
    5.5633   28.7477    2.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3462   28.4159    3.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6842   28.2674    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   27.5946    4.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900   27.4411    2.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498   27.1262    3.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945   26.7720    2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208   27.9022   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8512   26.9689   -8.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1191   26.1897   -6.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4252   28.2810   -7.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0441   27.0397   -6.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3521   29.1339   -6.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6322   28.3452   -5.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9004   30.0330   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3450   29.2016   -6.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338   26.7572    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1608   29.3852   -2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1616   28.7970   -3.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7574   27.6831    0.6542 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2859   26.0893    3.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3923   26.3217    4.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7791   29.0592   -1.4318 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8615   27.0397    1.4372 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5314   29.1801   -5.1640 N   0  3  1  0  0  0  0  0  0  0  0  0
   11.9640   27.0720   -1.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537   29.3890    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676   28.8015    4.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8409   28.5328    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   27.3358    5.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643   26.3533   -8.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1660   27.1749   -8.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6689   25.2886   -7.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8403   25.8498   -6.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2243   28.0653   -6.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8865   28.8387   -8.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2325   27.2357   -6.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6285   26.4794   -5.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8284   30.0021   -6.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6468   29.4997   -7.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3088   28.1457   -4.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5077   30.7920   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2737   30.5200   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575   29.5205   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399   28.1892   -6.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   29.8990   -5.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960   29.5309   -7.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8320   25.7212    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458   27.0154   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709   29.0051   -2.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1841   30.4753   -2.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1556   29.1886   -3.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1415   27.7034   -3.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5883   28.6388    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5525   25.8986    4.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5090   26.2226    1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2418   27.7001    2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6109   26.7442    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8926   30.1490   -5.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  2  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 23  1  0  0  0  0
 16 25  1  6  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  6  0  0  0
 21 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
M  CHG  2  24   1  25   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c(n[nH]2)CCCNCC[NH2+]C3CCCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCCCC2CCC3C2CCCC3

> <InChiKey>
VRZLHBPJLDESKT-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z3550382519

> <Original SMILES>
CN(CCN(C)C1CCCCC1)C(=O)C(N)CC1=NNC2=CC=CC=C12

> <Molecular Weight (Calculated)>
359.510000000000

> <TPSA (Calculated)>
81.069992065430

> <Complexity (Calculated)>
0.575501978397

> <XLogP (Calculated)>
2.260000000000

> <Chemgauss4>
-18.967109680176

> <Predicted Score>
-12.433399200439

> <QED>
0.796000000000

> <TPSA>
78.250000000000

> <FSP3>
0.600000000000

> <sLogP>
2.156000000000

> <MW>
357.502000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
56

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
46

> <Design Unit ID>
1

> <RotBonds>
7

> <HBD>
2

> <HBA>
4

> <HAC>
26

> <reaction>
240690

> <reagent2>
11330463

> <reagent1>
1858674

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z3632901183
  -OEChem-05062620033D

 49 51  0     1  0  0  0  0  0999 V2000
   10.9307   28.9899   -4.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7342   28.9540   -3.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5505   29.1494   -4.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390   28.6332    2.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1576   29.0775   -2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9739   29.2729   -3.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8903   27.9420    3.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865   28.6705    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0070   26.0979    3.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   27.3121    2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7774   29.2370   -1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9774   26.5547    2.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128   27.2918    3.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2090   28.0153    1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1798   23.2731   -1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0106   26.2959    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1565   29.3696   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0015   25.1792    1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0002   23.9424    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9052   23.7478   -0.3450 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8781   26.5474    4.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9574   24.9694    0.5971 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.5722   24.9781   -0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158   28.0755   -0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3800   28.8951   -5.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8090   28.8309   -3.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9248   29.1786   -5.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   29.1491    2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7914   29.0482   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977   29.3967   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848   27.9137    4.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324   29.2170    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7289   25.4940    4.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   23.9753   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6751   22.3206   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8751   23.1289   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5279   26.0128    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5817   27.2126    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505   29.8423    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2519   29.9857   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4925   24.2229    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5952   25.4193    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5591   24.2831    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4594   23.0221    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6762   23.0146   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406   26.3614    5.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4372   24.7030   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4180   25.8629    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007   24.7987   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 24  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  6  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  CHG  1  22   1
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)COc2cccc3c2cc[nH]3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCC2CCCC3C2CCC3

> <InChiKey>
GBRQFWWMAJFWGR-OAHLLOKOSA-N

> <Type>
S

> <Molecule ID>
Z3632901183

> <Original SMILES>
C[C@@H](O)CNCCC1=CNC2=CC=CC(OCC3=CC=CC=C3)=C12

> <Molecular Weight (Calculated)>
325.420000000000

> <TPSA (Calculated)>
61.860000610352

> <Complexity (Calculated)>
0.459548056126

> <XLogP (Calculated)>
2.980000000000

> <Chemgauss4>
-18.962776184082

> <Predicted Score>
-11.607486724854

> <QED>
0.558000000000

> <TPSA>
57.280000000000

> <FSP3>
0.300000000000

> <sLogP>
3.260000000000

> <MW>
324.424000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
57

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
47

> <Design Unit ID>
1

> <RotBonds>
8

> <HBD>
3

> <HBA>
3

> <HAC>
24

> <reaction>
273610

> <reagent2>
2017588

> <reagent1>
8085899

> <lead-like>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1441301147
  -OEChem-05062620033D

 60 64  0     1  0  0  0  0  0999 V2000
    7.6720   28.9833    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667   28.6645    1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799   27.5743    2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7653   28.1402    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4913   30.0297   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5562   29.1219   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7940   28.7071   -3.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056   29.3461    2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7949   26.9773    3.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   28.9607    3.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477   27.4514    3.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2666   27.7844   -9.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717   27.8673   -8.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0358   26.6321   -5.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995   26.6379   -4.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6934   27.8519   -5.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3009   26.6089   -9.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9697   27.8729   -6.8500 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0165   26.6725   -6.9486 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2432   27.7082   -8.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5297   29.2869   -2.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8104   28.5320   -2.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255   28.1761   -0.5108 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999   30.0282   -1.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7360   27.7695   -4.3871 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3057   26.6589   -8.2898 N   0  3  1  0  0  0  0  0  0  0  0  0
    6.5536   30.8203   -0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5879   29.6509   -3.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8074   26.9691    1.6981 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597   30.4309    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788   29.0967    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090   25.8841    3.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870   27.2437    4.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384   29.5115    4.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735   29.2615    3.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880   26.9024    3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184   27.2195    4.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340   28.7223   -9.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0171   27.6830  -10.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6537   27.0132   -7.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5909   28.7716   -7.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4101   25.7337   -5.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3687   27.5021   -5.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0922   26.6710   -3.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3909   25.7219   -4.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3455   26.9712   -5.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3387   28.7306   -5.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368   26.5996  -10.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8324   25.6546   -9.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3927   28.8059   -6.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6019   25.7422   -6.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7279   28.6856   -8.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7854   27.5303   -9.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5101   27.6060   -7.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7511   30.3565   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0505   28.9575   -3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6513   27.4619   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2937   28.9343   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4614   30.7266   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8028   25.7620   -8.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  2  0  0  0  0
  6 21  1  0  0  0  0
  6 23  2  0  0  0  0
  6 24  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  1  0  0  0
 14 15  1  0  0  0  0
 14 19  1  1  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  0  0  0  0
 20 26  1  6  0  0  0
 21 22  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 24 59  1  0  0  0  0
 26 60  1  0  0  0  0
M  CHG  1  26   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CCC5C(C4)CCC[NH2+]5)CCCC3

> <Bemis Murcko SMILES>
C1CCC2CC(CCC2C1)CCCC3CCC4C5CCCCC5CC4C3

> <InChiKey>
IHFUNZZEFAGHFD-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1441301147

> <Original SMILES>
CN1CCCC2CN(C(=O)CCC3=NC4=C(C5=C(CCCC5)S4)C(=O)N3)CCC21

> <Molecular Weight (Calculated)>
415.570000000000

> <TPSA (Calculated)>
70.500000000000

> <Complexity (Calculated)>
0.768930315971

> <XLogP (Calculated)>
2.200000000000

> <Chemgauss4>
-18.959770202637

> <Predicted Score>
-13.179110527039

> <QED>
0.839000000000

> <TPSA>
69.300000000000

> <FSP3>
0.682000000000

> <sLogP>
2.739000000000

> <MW>
414.575000000000

> <Hydrogen-bond Donors (Calculated)>
2

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
58

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
48

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
1

> <HBA>
5

> <HAC>
29

> <reaction>
22

> <reagent2>
7710

> <reagent1>
10991047

> <PPI_modulators>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-003011307978
  -OEChem-05062620033D

 40 43  0     0  0  0  0  0  0999 V2000
   10.9472   29.1692   -6.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0522   28.5514    1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497   27.2839    3.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241   29.3403   -5.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745   27.9063   -6.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155   28.5440    2.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130   27.2765    4.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6358   25.6661   -4.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1923   26.9752   -5.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2193   27.9213    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3562   28.2501   -4.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4133   26.8330   -6.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459   27.9066    3.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3891   27.9287    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6182   28.3219   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1775   28.4888   -3.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2401   28.7534   -1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1862   24.7637   -5.6194 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946   28.5429    0.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5325   27.3417    1.6123 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4506   25.4974   -6.4710 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3017   27.6078    0.5457 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5094   28.0409   -1.9864 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8542   27.8996    4.4773 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4663   30.0320   -6.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121   29.0521    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1518   26.7885    3.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8338   30.3384   -4.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1717   27.7713   -7.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065   29.0338    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   26.7808    5.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2672   25.3328   -3.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1354   27.9556   -3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4009   29.5551   -3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5666   28.5681   -2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4749   29.8232   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9957   25.0227   -7.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594   27.2772    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3230   27.0307   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1593   28.1589   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)c2nc([nH]n2)C[NH2+]Cc3cccc4c3cn[nH]4

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CCC(C2)CCCC3CCCC4C3CCC4

> <InChiKey>
XQQCKAFISWDCIP-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-003011307978

> <Original SMILES>
FC1=CC=C(C2=NNC(CNCC3=CC=CC4=C3C=NN4)=N2)C=C1

> <Molecular Weight (Calculated)>
323.350000000000

> <TPSA (Calculated)>
86.860000610352

> <Complexity (Calculated)>
0.402542024851

> <XLogP (Calculated)>
2.950000000000

> <Chemgauss4>
-18.953765869141

> <Predicted Score>
-13.034742355347

> <QED>
0.528000000000

> <TPSA>
82.280000000000

> <FSP3>
0.118000000000

> <sLogP>
2.777000000000

> <MW>
322.347000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
59

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
49

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
4

> <HAC>
24

> <reaction>
270004

> <reagent2>
2799018

> <reagent1>
2548464

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-005827736643
  -OEChem-05062620033D

 49 52  0     0  0  0  0  0  0999 V2000
    5.8354   27.2060    4.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582   28.1746    4.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499   26.7755    4.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7738   26.3864    2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7140   21.0167   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6853   26.5138    1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   28.7461    3.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041   22.0627   -2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000   28.1979    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7335   22.2022   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4790   27.3367    3.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6088   27.1755    2.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9504   21.0800   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4502   27.4043    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751   28.2980    2.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4122   28.0499    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1608   23.1411   -2.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3160   28.3276   -1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5019   28.1616   -2.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173   19.9768   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5094   25.3634   -3.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6606   26.4881   -4.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3692   23.2381   -1.9939 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798   27.5046   -0.8068 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7369   24.1780   -3.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6108   26.8861   -3.3318 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4790   29.1474   -2.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2103   29.1355   -3.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   28.7285    1.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943   26.7791    5.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   28.4902    4.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429   26.0222    4.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9709   25.6892    3.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0645   20.1568   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5857   25.9032    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656   29.4974    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3407   22.0214   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1016   28.8943   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7081   22.3078   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9757   19.2295   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0709   20.3508    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5745   19.4715    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9827   25.6574   -2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2930   25.0869   -4.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2781   27.3725   -4.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1866   26.1930   -5.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2057   26.9007   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8253   24.0900   -3.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9283   26.1840   -3.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 17  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  1  0  0  0  0
 15 29  1  0  0  0  0
 16 29  1  0  0  0  0
 17 23  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 18 27  2  0  0  0  0
 19 26  1  0  0  0  0
 19 28  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c3ccc(cc3o2)NCCNCCNc4ccccn4

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
QWIQVBBZVMFTHI-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-005827736643

> <Original SMILES>
CC1=CC=C(NCCNC(=O)C(=O)NC2=CC=C3C(=C2)OC2=CC=CC=C23)N=C1

> <Molecular Weight (Calculated)>
388.420000000000

> <TPSA (Calculated)>
96.260002136230

> <Complexity (Calculated)>
0.510449111462

> <XLogP (Calculated)>
2.550000000000

> <Chemgauss4>
-18.951835632324

> <Predicted Score>
-15.042942047119

> <QED>
0.359000000000

> <TPSA>
96.260000000000

> <FSP3>
0.136000000000

> <sLogP>
3.456000000000

> <MW>
388.427000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
60

> <Bemis Murcko Rank>
3

> <Bemis Murcko ID>
16

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
5

> <HAC>
29

> <reaction>
2718

> <reagent2>
700014

> <reagent1>
2065447

> <lead-like>
True

> <NIH>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1186866098
  -OEChem-05062620033D

 59 62  0     1  0  0  0  0  0999 V2000
    4.6560   28.4425    3.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435   27.3912    4.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954   29.0876    2.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878   26.9587    3.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259   28.6607    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1213   27.5976    2.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3406   28.3889    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3611   28.3009    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5451   27.5246    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4858   29.2888   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4266   27.9004   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8892   29.0699   -5.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7092   29.6137   -6.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8655   29.6138   -7.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080   29.0521   -6.6745 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7486   27.5371   -6.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1325   29.4290   -4.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7466   30.1453    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   26.3290    2.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1064   29.6933   -2.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   29.0537   -4.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2031   29.1049    1.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289   27.3850    2.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6346   28.9984   -1.6772 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5781   30.2022   -1.3567 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4439   29.4596   -5.3094 N   0  3  1  0  0  0  0  0  0  0  0  0
   10.7892   26.6473    0.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1986   29.1504   -7.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891   28.7559    4.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   26.9083    5.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   29.8946    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045   26.1458    4.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893   28.2861   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5158   27.0734   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9309   27.9793   -5.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2159   29.5008   -4.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7352   30.7100   -6.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7424   29.2623   -6.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5615   29.2884   -8.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8545   30.7108   -7.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9307   29.5351   -6.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7190   27.0552   -6.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3280   27.2869   -7.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0835   27.1736   -6.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0259   30.5161   -4.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8254   28.9965   -5.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329   29.0720   -3.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712   31.1242    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   29.9841   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485   30.1209    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9881   25.4147    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2698   26.6325    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572   26.1349    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2022   29.6879   -2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7906   30.7410   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6591   27.9640   -4.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508   30.3035   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076   30.8029   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292   30.4899   -5.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  6  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  1  0  0  0
 15 26  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
M  CHG  2  25   1  26   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)NC(=C3CCN(C3)CC[NH+]4CCOCC4)N2

> <Bemis Murcko SMILES>
C1CCC(CC1)CCC2CCC(C2)C3CC4CCCCC4C3

> <InChiKey>
YZRDYUZMWJMOEX-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1186866098

> <Original SMILES>
CC1COCCN1C(C)CN1CC(=O)C(=C2N(C)C3=CC=CC=C3N2C)C1=N

> <Molecular Weight (Calculated)>
385.500000000000

> <TPSA (Calculated)>
66.050003051758

> <Complexity (Calculated)>
0.857707083225

> <XLogP (Calculated)>
0.910000000000

> <Chemgauss4>
-18.945253372192

> <Predicted Score>
-12.942250251770

> <QED>
0.803000000000

> <TPSA>
63.110000000000

> <FSP3>
0.524000000000

> <sLogP>
1.755000000000

> <MW>
383.496000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
61

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
10

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
1

> <HBA>
6

> <HAC>
28

> <reaction>
1070

> <reagent2>
14518

> <reagent1>
2340462

> <lead-like>
True

> <LILLY>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-004521769658
  -OEChem-05062620033D

 39 43  0     0  0  0  0  0  0999 V2000
    5.0807   28.3601    3.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982   27.5803    4.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693   28.4716    2.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3718   27.8453   -5.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0700   26.9419   -6.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065   26.9056    4.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884   27.3658    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8481   26.2394   -3.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871   27.7997    2.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5765   27.1594    1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2441   27.5026   -4.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5538   25.3246   -4.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6841   25.6935   -6.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4977   27.0143    3.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3900   27.8429    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9646   28.1924   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7851   26.3480    2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5617   28.6320   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5399   28.5034   -2.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9848   24.0418   -5.2075 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4150   23.5959   -6.3219 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6386   24.5815   -6.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7205   26.3217    3.7849 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8309   25.7324    3.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0238   29.3896   -2.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8340   28.1320   -1.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832   28.7148    0.0313 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368   28.8838    3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   27.4985    5.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8614   29.0880    1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9134   28.8319   -5.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3946   27.2039   -6.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638   26.3003    5.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4780   26.9288    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5250   25.9730   -3.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6128   28.5388   -2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2255   29.5071   -3.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1166   24.4261   -7.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8290   25.7672    4.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1c2cc(sc2c3ccccc3[nH]1)COCc4ccc5c(c4)nn[nH]5

> <Bemis Murcko SMILES>
C1CCC2C(C1)CCC3C2CC(C3)CCCC4CCC5CCCC5C4

> <InChiKey>
DNXHLVSMGDBNEG-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-004521769658

> <Original SMILES>
O=C(OCC1=CC=C2NN=NC2=C1)C1=CC2=C(S1)C1=CC=CC=C1NC2=O

> <Molecular Weight (Calculated)>
376.390000000000

> <TPSA (Calculated)>
100.729995727539

> <Complexity (Calculated)>
0.529183268547

> <XLogP (Calculated)>
3.030000000000

> <Chemgauss4>
-18.943538665771

> <Predicted Score>
-14.582463264465

> <QED>
0.470000000000

> <TPSA>
100.730000000000

> <FSP3>
0.053000000000

> <sLogP>
3.371000000000

> <MW>
376.397000000000

> <Hydrogen-bond Donors (Calculated)>
2

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
62

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
50

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
2

> <HBA>
6

> <HAC>
27

> <reaction>
276436

> <reagent2>
26040242

> <reagent1>
2231584

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-002432564260
  -OEChem-05062620033D

 43 45  0     0  0  0  0  0  0999 V2000
    5.5676   27.8521    4.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505   28.8432    3.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7493   27.0948    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2394   26.6671    2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6989   28.3573    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5897   22.6961    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780   27.3021    3.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2767   28.8685    2.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262   26.3889    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8857   28.0791    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3757   27.6513    1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3967   22.8184   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4377   23.9843    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3270   25.3637    2.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2195   21.1555   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8701   21.7387   -1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6977   24.5538    2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2318   28.8327   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7337   24.0842   -0.7383 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1354   24.7692    0.2511 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995   27.9274    2.5727 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6841   25.5007    1.8911 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8874   24.4053    2.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4205   28.4545   -1.7332 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3108   28.6942   -2.1756 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3394   30.1762   -0.9614 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785   27.5692    4.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701   29.4702    3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6741   26.8797    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9903   26.1156    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282   29.1261    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1757   21.7994    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3648   26.5197    4.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4194   29.4778    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9784   21.9426   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5752   20.3995   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1369   20.6857    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1355   20.9102   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9670   22.0884   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2065   23.7574    2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3818   25.0679    2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2466   25.7754    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9807   26.2676    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 21  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccn(c1)c2cccc(c2)CNCc3ccn[nH]3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCC2CCCC(C2)C3CCCC3

> <InChiKey>
SKIPKSUFDGWQFQ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-002432564260

> <Original SMILES>
CCC1=NNC(CNC(=O)C2=CC(N3C=CC=C3)=CC(C(F)(F)F)=C2)=C1

> <Molecular Weight (Calculated)>
362.350000000000

> <TPSA (Calculated)>
62.709999084473

> <Complexity (Calculated)>
0.444642394781

> <XLogP (Calculated)>
3.500000000000

> <Chemgauss4>
-18.939729690552

> <Predicted Score>
-11.779460906982

> <QED>
0.727000000000

> <TPSA>
62.710000000000

> <FSP3>
0.222000000000

> <sLogP>
3.712000000000

> <MW>
362.355000000000

> <Hydrogen-bond Donors (Calculated)>
2

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
2

> <Hetero Bemis Murcko ID>
40

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
32

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
2

> <HBA>
3

> <HAC>
26

> <reaction>
527

> <reagent2>
7834957

> <reagent1>
2806626

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-006972013827
  -OEChem-05062620033D

 56 59  0     0  0  0  0  0  0999 V2000
    5.6976   27.5549    4.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314   28.4863    4.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986   27.1908    4.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4851   26.7996    2.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485   29.0726    3.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4507   26.8362    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1557   28.4667    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134   27.7721    3.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3621   27.5983    2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385   28.7080    2.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2038   28.4258    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876   27.6615    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803   28.4200   -2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5067   28.1723   -2.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9025   29.1960    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496   26.7255   -7.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3664   25.6082   -6.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9716   27.6938   -6.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1549   24.8769   -6.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7578   26.9660   -6.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1317   25.8199   -5.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7009   26.3861   -4.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8614   25.0182   -5.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2829   27.6747   -0.8629 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6332   26.8553   -3.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5612   24.1279   -6.1922 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.4788   29.2289   -2.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2443   29.1179   -3.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   27.1121    5.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   28.7519    4.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5570   26.4702    4.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6248   26.1572    3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   29.7908    2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3373   26.2130    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0206   29.1071   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397   28.9279    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917   30.2729    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8409   27.2756   -7.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4954   26.2949   -8.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0185   24.9008   -7.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9602   26.0301   -5.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4824   28.2411   -6.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6482   28.4437   -7.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6708   24.2966   -6.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5160   24.1470   -5.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389   27.7021   -5.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1417   26.5828   -7.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2314   25.5725   -3.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3695   27.1950   -4.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0201   25.6867   -4.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0272   24.4055   -4.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0873   27.0692   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9050   26.1933   -2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5581   23.9011   -6.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0740   23.2380   -6.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8210   24.5593   -7.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 27  2  0  0  0  0
 14 25  1  0  0  0  0
 14 28  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  CHG  1  26   1
M  END
> <Hetero Bemis Murcko>
c1ccc-2c(c1)Cc3c2ccc(c3)NCCNCC4CCCCC4

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
OMRZKJGZFBLAPK-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-006972013827

> <Original SMILES>
NCC1(CNC(=O)C(=O)NC2=CC=C3C(=C2)CC2=CC=CC=C23)CCCCC1

> <Molecular Weight (Calculated)>
378.490000000000

> <TPSA (Calculated)>
85.839996337891

> <Complexity (Calculated)>
0.496239125729

> <XLogP (Calculated)>
3.560000000000

> <Chemgauss4>
-18.938224792480

> <Predicted Score>
-14.265834808350

> <QED>
0.611000000000

> <TPSA>
84.220000000000

> <FSP3>
0.391000000000

> <sLogP>
3.222000000000

> <MW>
377.488000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
63

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
18

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
3

> <HAC>
28

> <reaction>
273462

> <reagent2>
11167

> <reagent1>
15303850

> <lead-like>
True

> <NIH>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z3134013435
  -OEChem-05062620033D

 57 59  0     1  0  0  0  0  0999 V2000
    5.3291   28.7050    3.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241   29.2723    2.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969   27.8621    3.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957   29.0137    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754   27.5867    3.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039   28.1892    1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5191   28.7845   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9119   25.8894    2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1811   28.4116   -6.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7196   26.2479   -4.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2827   26.8405    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2330   27.6576   -7.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7667   25.5118   -5.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4981   26.6451    3.3901 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3598   27.7310   -4.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448   28.5043   -1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6572   27.3965    4.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1233   27.9091   -3.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238   29.4866   -2.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0831   29.3004   -3.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3284   27.9348    0.7555 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6880   26.2411   -7.1369 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.7012   26.4210    4.4182 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8009   29.7317   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764   28.9065    4.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   29.9137    2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4645   27.4100    4.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216   29.4529    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856   25.2474    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7556   25.2227    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1606   28.5103   -6.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8089   29.4411   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7294   25.7443   -3.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7454   26.1602   -5.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2569   27.3027    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3967   26.2502    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2163   27.6337   -6.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2129   28.0830   -8.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1054   24.4934   -6.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7529   25.4769   -5.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1260   25.9006    4.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2078   28.2247   -4.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6037   28.6220   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873   27.4730   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3303   27.8952    4.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0993   28.1092    3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1294   27.1433   -3.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2229   27.7483   -4.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9344   29.4021   -2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8242   30.4994   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9775   29.4442   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1087   30.0624   -3.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0600   25.7333   -7.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6136   26.2231   -7.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3922   26.8366    5.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2083   26.0831    3.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2971   25.6015    4.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 16 43  1  0  0  0  0
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 20 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  CHG  2  22   1  23   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)CCCN2CCCCCC3CC[NH2+]CC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCC2CCCC3C2CCCC3

> <InChiKey>
POGFMTJAOFVYNK-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z3134013435

> <Original SMILES>
NCC1CCN(C(=O)CCCCC2CCNCC2)C2=CC=CC=C21

> <Molecular Weight (Calculated)>
331.500000000000

> <TPSA (Calculated)>
64.559997558594

> <Complexity (Calculated)>
0.458793133497

> <XLogP (Calculated)>
2.680000000000

> <Chemgauss4>
-18.937255859375

> <Predicted Score>
-12.103836059570

> <QED>
0.789000000000

> <TPSA>
58.360000000000

> <FSP3>
0.650000000000

> <sLogP>
3.026000000000

> <MW>
329.488000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
64

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
51

> <Design Unit ID>
1

> <RotBonds>
6

> <HBD>
2

> <HBA>
3

> <HAC>
24

> <reaction>
240690

> <reagent2>
11313352

> <reagent1>
2807668

> <lead-like>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1529936276
  -OEChem-05062620033D

 63 66  0     1  0  0  0  0  0999 V2000
    7.5817   28.9484    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401   28.6712    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2419   27.6204    2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889   28.1157    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4241   29.9454   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5333   29.0226   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8601   28.5573   -2.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558   29.3549    2.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201   27.0730    4.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   29.0303    3.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611   27.5356    4.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2353   26.4159   -5.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2076   27.6326   -6.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9346   26.4498   -3.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8673   27.6396   -4.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2595   26.4413   -6.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3667   26.0223   -8.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446   29.1489   -2.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8177   28.4123   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9527   27.8561   -8.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0359   27.9258   -7.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3707   29.2321   -9.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   28.1205   -0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665   29.9135   -1.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8600   27.5882   -3.7447 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5429   26.5354   -7.6174 N   0  3  2  0  0  0  0  0  0  0  0  0
    6.4772   30.7225   -0.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6483   29.5052   -2.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766   29.1081  -10.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7008   27.0036    2.2206 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985   30.4381    2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   29.0634    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   25.9771    4.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769   27.3878    4.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095   29.6217    4.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676   29.3250    4.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330   26.9468    3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984   27.3463    5.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   25.4989   -5.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442   27.2513   -5.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6778   28.5672   -6.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9821   27.5541   -6.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2114   26.5575   -3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4654   25.5080   -3.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5701   26.8053   -4.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4523   28.5552   -4.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8199   25.5055   -6.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2534   26.6533   -8.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6398   24.9883   -8.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7548   26.0840   -9.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7509   30.2162   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0983   28.7702   -2.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6489   27.3447   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2396   28.8472   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1473   27.1806   -8.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3519   27.4280   -9.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6568   28.3219   -6.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8956   28.5169   -8.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1463   29.9165   -9.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9069   29.6566   -8.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4459   30.5768   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7119   25.9264   -7.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272   29.9996  -10.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  2  0  0  0  0
  6 18  1  0  0  0  0
  6 23  2  0  0  0  0
  6 24  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 26  1  6  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 29  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 24 61  1  0  0  0  0
 26 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  CHG  1  26   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CCCCC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
HPLHUWMBZZANKT-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1529936276

> <Original SMILES>
CN(CCCO)C1CCN(C(=O)CCC2=NC3=C(C4=C(CCCC4)S3)C(=O)N2)CC1

> <Molecular Weight (Calculated)>
433.590000000000

> <TPSA (Calculated)>
90.729995727539

> <Complexity (Calculated)>
0.636512100697

> <XLogP (Calculated)>
1.420000000000

> <Chemgauss4>
-18.933660507202

> <Predicted Score>
-11.825969696045

> <QED>
0.699000000000

> <TPSA>
89.530000000000

> <FSP3>
0.682000000000

> <sLogP>
2.101000000000

> <MW>
432.590000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
65

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
52

> <Design Unit ID>
1

> <RotBonds>
7

> <HBD>
2

> <HBA>
6

> <HAC>
30

> <reaction>
22

> <reagent2>
7710

> <reagent1>
2809400

> <PPI_modulators>
True

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z3133568181
  -OEChem-05062620033D

 50 53  0     1  0  0  0  0  0999 V2000
    5.0062   28.8609    3.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   29.9224    2.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7158   28.8540   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092   27.8025    3.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187   29.9397    1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7986   28.4704   -1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3409   29.0229   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4888   29.1343   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8569   27.8260    2.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4216   28.6430   -3.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113   28.8810    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6552   28.3852   -2.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3591   29.5612   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2168   28.4642   -4.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5188   27.3178    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5587   28.8121   -5.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1959   28.9889   -4.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9373   26.8162    2.2703 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9833   26.7993    3.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851   25.7985    3.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9462   28.6601    0.6755 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1373   29.2713   -5.6665 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.0494   25.7865    4.2021 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8526   30.6677   -0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7540   27.9788   -3.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560   28.8652    4.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521   30.7408    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8408   28.9340    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8700   26.9841    4.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0314   30.7718    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479   28.2312   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3768   29.2434   -2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3947   27.4234   -5.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1884   28.7160   -5.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6132   27.3703    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115   26.6674    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663   29.3883   -6.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5272   27.7555   -5.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2917   29.0525   -4.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8547   29.9430   -3.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5031   25.8213    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4936   26.5488    4.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4036   27.8051    3.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   24.7796    2.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6491   26.0671    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7609   29.3211   -6.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1284   30.2414   -5.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8861   25.2427    3.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6299   25.3692    5.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3491   26.7385    4.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 25  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  2  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  CHG  2  22   1  23   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)CCN2Cc3ccc4c(c3)C[NH2+]CCO4

> <Bemis Murcko SMILES>
C1CCC2CCC(CC2CC1)CC3CCC4C3CCCC4

> <InChiKey>
KHIIHPXPKLEZJY-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z3133568181

> <Original SMILES>
NCCC1CN(C(=O)C2=CC=C3OCCNCC3=C2)C2=CC=CC=C21

> <Molecular Weight (Calculated)>
339.430000000000

> <TPSA (Calculated)>
73.789993286133

> <Complexity (Calculated)>
0.535164356232

> <XLogP (Calculated)>
1.490000000000

> <Chemgauss4>
-18.932613372803

> <Predicted Score>
-13.191429138184

> <QED>
0.901000000000

> <TPSA>
67.590000000000

> <FSP3>
0.350000000000

> <sLogP>
2.261000000000

> <MW>
337.423000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
66

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
53

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
2

> <HBA>
4

> <HAC>
25

> <reaction>
240690

> <reagent2>
9149340

> <reagent1>
2015795

> <350/3_lead-like>
True

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2697978752
  -OEChem-05062620033D

 38 40  0     0  0  0  0  0  0999 V2000
    6.5657   28.6237    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6915   28.1738    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690   28.4508    3.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4366   26.8862    2.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1978   22.7643   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7131   27.7530    4.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   28.2012    2.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6112   27.3185    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066   27.3440    3.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3093   22.9687   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8618   24.0222    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0734   21.9503   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8029   26.8550    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7771   24.5083    1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285   25.9222    1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6562   24.2552   -1.1491 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833   27.0888    4.6215 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7574   24.8706   -0.3620 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8485   25.4694    0.4803 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8566   29.2903    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8403   28.5020   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   29.0736    3.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490   26.2200    3.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7082   21.8348    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   27.6703    5.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6522   21.7869   -2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1337   22.2338   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0811   20.9753   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606   26.3196   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3805   27.7128    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1640   23.6768    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1963   25.0208    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1995   25.0184    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1746   26.4060    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3670   26.4963    5.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8149   25.8770   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3851   26.2890    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4675   25.0374   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  CHG  1  19   1
M  END
> <Hetero Bemis Murcko>
c1cc(cc2c1cc[nH]2)CC[NH2+]Cc3ccn[nH]3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCCC2CCC3CCCC3C2

> <InChiKey>
LNMKXUIVFSUNIS-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z2697978752

> <Original SMILES>
CC1=NNC(CNCCC2=CC=C3C=CNC3=C2)=C1

> <Molecular Weight (Calculated)>
255.340000000000

> <TPSA (Calculated)>
61.080001831055

> <Complexity (Calculated)>
0.283319175243

> <XLogP (Calculated)>
1.970000000000

> <Chemgauss4>
-18.926641464233

> <Predicted Score>
-13.589602470398

> <QED>
0.613000000000

> <TPSA>
56.500000000000

> <FSP3>
0.267000000000

> <sLogP>
2.532000000000

> <MW>
254.337000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
67

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
54

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
2

> <HAC>
19

> <reaction>
207

> <reagent2>
2201482

> <reagent1>
3014328

> <lead-like>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-002398597363
  -OEChem-05062620033D

 52 55  0     1  0  0  0  0  0999 V2000
    7.7211   28.9776    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935   28.7402    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585   27.6637    2.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7836   28.0904    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888   29.9840   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6277   28.9579   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8804   28.3291   -2.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6557   29.4872    2.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402   27.1431    4.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313   29.1819    3.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5526   27.1182   -4.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8403   26.2637   -4.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   27.6719    4.2875 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7628   25.8013   -5.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732   27.3815    5.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6170   29.0356   -2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8589   28.2348   -1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6301   24.5972   -4.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0913   25.5887   -6.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7537   28.0474   -0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6056   29.9015   -1.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7673   27.3606   -3.8007 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817   30.8085   -0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7355   29.2132   -2.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7699   23.5134   -4.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0743   24.6155   -6.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7699   26.9760    2.2137 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106   30.5670    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   29.2040    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284   26.0464    4.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546   27.4674    4.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884   29.7241    4.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   29.5622    4.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6238   27.0190   -4.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3857   27.8801   -5.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8431   26.6088   -4.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7648   25.5875   -3.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   27.1479    3.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   27.8881    6.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   26.3096    5.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478   27.7363    5.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8730   30.0913   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1288   28.6818   -2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6411   27.1767   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3230   28.6467   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1922   24.8675   -3.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3147   24.3103   -5.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8210   25.2357   -7.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6476   26.5222   -6.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5844   30.5717   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3310   22.7717   -4.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6594   24.4964   -7.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  2  0  0  0  0
  6 16  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  6  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CCC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCC(C3)CCCC4CCC4

> <InChiKey>
BMRSWIYDCIOEGI-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-002398597363

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)N2CC(CO)(CO)C2)=N1

> <Molecular Weight (Calculated)>
391.480000000000

> <TPSA (Calculated)>
106.519989013672

> <Complexity (Calculated)>
0.615183293819

> <XLogP (Calculated)>
-0.080000000000

> <Chemgauss4>
-18.919830322266

> <Predicted Score>
-13.720041275024

> <QED>
0.701000000000

> <TPSA>
106.520000000000

> <FSP3>
0.632000000000

> <sLogP>
0.855000000000

> <MW>
391.493000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
5

> <Hetero Bemis Murcko Rank>
4

> <Hetero Bemis Murcko ID>
3

> <Bemis Murcko Rank>
4

> <Bemis Murcko ID>
3

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
6

> <HAC>
27

> <reaction>
22

> <reagent2>
31878

> <reagent1>
3645816

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-004465042630
  -OEChem-05062620033D

 46 49  0     1  0  0  0  0  0999 V2000
    5.7022   29.6715    2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   29.3273    3.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112   29.4139   -4.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2497   28.9051   -5.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4043   27.9599    2.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3588   28.5796   -3.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5047   27.0868    2.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767   27.6366    3.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8048   28.9975    1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   28.3016    4.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7115   27.6380   -4.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6218   26.2658    3.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9644   28.7700   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765   26.5290   -4.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5734   26.8125   -3.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9792   28.5910   -2.4145 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5785   25.1844    3.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087   27.0344    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4332   28.1660    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353   26.6048    4.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2772   28.1230   -0.1563 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7360   27.2916   -2.1593 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.9663   29.4473   -1.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0438   27.8141   -5.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4408   29.3964    0.2050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1434   27.8874    5.8211 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2264   30.4749    1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   29.8738    3.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059   30.2771   -3.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6413   29.1923   -6.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1293   25.5917   -4.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2934   26.4160   -5.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0986   25.9113   -2.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3037   27.6035   -3.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7234   29.3911   -2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   25.5752    4.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1299   24.4025    4.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9284   24.6711    2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7871   27.0871    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9178   26.0630    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9205   29.1330    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0865   28.1400    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4835   26.1651    5.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416   27.5918   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0682   26.5469   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3394   27.4100   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  6  0  0  0
 13 21  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
 16 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  CHG  1  22   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c(c[nH]2)CCNCC3c4ccoc4CC[NH2+]3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CCC2CCCCC3CCCC4C3CCC4

> <InChiKey>
CZZJULSNJFLZOJ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-004465042630

> <Original SMILES>
CC1=C(CCNC(=O)C2NCCC3=C2C=CO3)C2=C(Cl)C=CC(Cl)=C2N1

> <Molecular Weight (Calculated)>
393.290000000000

> <TPSA (Calculated)>
74.639999389648

> <Complexity (Calculated)>
0.585700571537

> <XLogP (Calculated)>
2.900000000000

> <Chemgauss4>
-18.906250000000

> <Predicted Score>
-13.069458007812

> <QED>
0.630000000000

> <TPSA>
70.060000000000

> <FSP3>
0.316000000000

> <sLogP>
3.922000000000

> <MW>
392.286000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
68

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
55

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
3

> <HAC>
26

> <reaction>
240690

> <reagent2>
10998642

> <reagent1>
4160549

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1723976393
  -OEChem-05062620033D

 47 48  0     1  0  0  0  0  0999 V2000
    5.9033   28.6985    2.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6415   28.3937    3.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355   28.1853    1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4996   27.5686    4.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5391   25.9991    3.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152   27.3512    2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1239   26.6732    1.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6275   27.0627    3.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4852   27.8617   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1618   29.9897   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0957   28.8249   -5.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6835   28.7415   -6.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8334   26.6853    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3776   29.3832   -2.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3576   28.8120   -3.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0547   27.6141    0.5813 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6300   26.2399    4.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0273   29.0302   -1.4777 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771   26.9578    1.3268 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.6955   29.2225   -5.2003 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2175   27.0434   -1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   29.3419    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   28.8033    4.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252   28.4315    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955   27.3327    5.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   25.3685    3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7794   30.7398   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5175   30.4900   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5363   29.4619   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1551   27.7354   -5.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2748   29.1989   -6.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7870   29.2763   -4.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871   27.6501   -6.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7078   29.1355   -5.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9838   29.1194   -7.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1284   25.6540    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1268   26.9579   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3838   29.0088   -3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3971   30.4751   -2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552   29.1983   -3.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3398   27.7181   -3.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954   28.5596    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6860   25.8679    5.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8371   26.1306    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5715   27.6057    2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126   26.6759    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696   30.2559   -5.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
M  CHG  2  19   1  20   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)cc[nH]2

> <Bemis Murcko SMILES>
C1CCC2CCCC2C1

> <InChiKey>
ARTFZKBPVWZVJW-CQSZACIVSA-N

> <Type>
S

> <Molecule ID>
Z1723976393

> <Original SMILES>
CN(C)CCN(C)C(=O)[C@H](N)CC1=CNC2=CC=CC=C12

> <Molecular Weight (Calculated)>
290.400000000000

> <TPSA (Calculated)>
68.179992675781

> <Complexity (Calculated)>
0.412652105093

> <XLogP (Calculated)>
0.870000000000

> <Chemgauss4>
-18.904439926147

> <Predicted Score>
-13.921881675720

> <QED>
0.835000000000

> <TPSA>
65.360000000000

> <FSP3>
0.438000000000

> <sLogP>
1.058000000000

> <MW>
288.395000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
69

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
56

> <Design Unit ID>
1

> <RotBonds>
6

> <HBD>
2

> <HBA>
3

> <HAC>
21

> <reaction>
240690

> <reagent2>
86532

> <reagent1>
50795

> <350/3_lead-like>
True

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-002879402414
  -OEChem-05062620033D

 44 47  0     0  0  0  0  0  0999 V2000
    4.7412   28.0618    4.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732   28.9471    3.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   27.1278    4.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   28.8985    2.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8789   27.0792    3.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4049   27.4991    2.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5591   27.4412    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0907   28.2855    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5028   28.5303   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5520   25.9354   -6.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2410   28.2352   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0109   27.9645    2.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1887   27.9145    2.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4462   27.8151    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8371   28.2883   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1374   27.0660   -5.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0603   27.6118   -7.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5666   28.4395   -2.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5076   28.3937   -8.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9817   27.2919   -4.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8918   26.3024   -7.5287 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3976   27.8571   -0.5201 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8170   28.0876   -6.7462 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1920   27.2962   -3.4537 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6714   29.5556   -3.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   28.1009    5.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932   29.6754    3.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   26.4391    5.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963   29.5956    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527   26.3461    4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4753   27.2122    3.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054   27.1166    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427   28.6093    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7881   28.8825   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5005   24.9053   -6.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5157   28.7984   -8.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1605   29.2385   -9.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4038   27.7802   -9.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7406   26.5077   -4.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5093   28.2497   -4.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3582   25.6753   -8.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3689   27.6047   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083   29.0562   -6.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389   26.4261   -2.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 20 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)c2ccc3c(c2)cc([nH]3)CNCc4c[nH]c[nH+]4

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CCC3CC(CC3C2)CCCC4CCCC4

> <InChiKey>
NIUFMRTZTDJAKM-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-002879402414

> <Original SMILES>
CC1=NC(CNC(=O)C2=CC3=CC(C4=CC=CC=C4)=CC=C3N2)=CN1

> <Molecular Weight (Calculated)>
331.390000000000

> <TPSA (Calculated)>
74.819999694824

> <Complexity (Calculated)>
0.427919238806

> <XLogP (Calculated)>
3.480000000000

> <Chemgauss4>
-18.894382476807

> <Predicted Score>
-13.034738540649

> <QED>
0.532000000000

> <TPSA>
73.570000000000

> <FSP3>
0.100000000000

> <sLogP>
3.796000000000

> <MW>
330.391000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
70

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
57

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
2

> <HAC>
25

> <reaction>
22

> <reagent2>
9115364

> <reagent1>
3626438

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-002529994729
  -OEChem-05062620033D

 40 43  0     1  0  0  0  0  0999 V2000
    5.0935   28.6289    2.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248   28.0985    3.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769   28.5537    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1327   27.4777    4.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027   27.0281    2.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8666   29.1529   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070   27.9325    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334   27.6842    1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091   27.4099    3.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637   28.0628    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5943   27.7871   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8209   24.5734   -6.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9260   27.8431   -3.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4716   25.0243   -5.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5442   26.3678   -5.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0150   27.0153   -3.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2540   27.2782    0.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5353   26.8670    4.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7086   25.3798   -6.8060 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5368   27.3175   -1.9385 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4505   25.9232   -4.6717 N   0  3  2  0  0  0  0  0  0  0  0  0
   13.2309   23.6831   -7.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4666   28.8449   -3.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7642   29.2088   -1.5471 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183   29.1063    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   28.1684    4.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114   28.9726    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   27.0654    5.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4175   26.6608    3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180   29.8979    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6739   24.1893   -4.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3670   25.6115   -5.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8794   27.3391   -6.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5145   26.3925   -5.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6417   26.5442   -3.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233   27.6378   -4.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7624   26.4160    4.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1046   25.3041   -7.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0560   26.4591   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8824   25.3184   -4.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  2  0  0  0  0
  5  8  2  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 17  2  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 22  2  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  2  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 21  1  1  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  CHG  1  21   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c(c[nH]2)c3csc(n3)NCC[NH+]4CCNC4

> <Bemis Murcko SMILES>
C1CCC(C1)CCCC2CCC(C2)C3CCC4C3CCCC4

> <InChiKey>
POMBGBSKIXMPKI-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-002529994729

> <Original SMILES>
O=C1CN(CC(=O)NC2=NC(C3=CNC4=CC=CC=C34)=CS2)CN1

> <Molecular Weight (Calculated)>
342.400000000000

> <TPSA (Calculated)>
91.319999694824

> <Complexity (Calculated)>
0.531271994114

> <XLogP (Calculated)>
1.520000000000

> <Chemgauss4>
-18.894203186035

> <Predicted Score>
-12.722143173218

> <QED>
0.673000000000

> <TPSA>
90.120000000000

> <FSP3>
0.188000000000

> <sLogP>
1.619000000000

> <MW>
341.396000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
71

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
58

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
5

> <HAC>
24

> <reaction>
2230

> <reagent2>
41362

> <reagent1>
10993868

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-004350695758
  -OEChem-05062620033D

 51 54  0     1  0  0  0  0  0999 V2000
    7.4080   29.1126    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5595   28.9121    1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9717   27.8186    2.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4334   28.1819    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3286   30.1216   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3323   29.0099   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   28.2423   -2.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497   29.7107    2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192   27.3266    3.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   29.4261    3.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4888   26.2286   -4.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2342   26.9774   -5.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   27.9152    4.0696 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1456   25.9400   -5.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   27.6497    5.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3356   29.0442   -2.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5395   28.1931   -1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2848   26.3256   -6.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4108   28.0968   -0.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3508   29.9951   -1.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4584   27.2928   -3.9517 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0364   26.0405   -7.9233 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4570   30.9831   -0.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4383   29.1047   -2.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6184   24.5882   -5.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3599   27.0715    2.0332 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5505   30.7829    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   29.4601    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618   26.2314    3.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378   27.6268    4.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699   29.9419    4.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   29.8486    3.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4544   26.5820   -4.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5954   25.4393   -3.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2178   26.5619   -4.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3402   27.8158   -5.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   27.4171    3.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805   28.1315    6.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259   26.5780    5.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371   28.0470    5.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6364   30.0881   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8425   28.7092   -3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760   27.1454   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0109   28.5872   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0550   27.3906   -6.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3672   25.7390   -6.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3654   30.6640   -1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6026   25.2751   -8.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0050   25.7661   -7.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0702   26.8648   -8.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730   24.4470   -4.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  2  0  0  0  0
  6 16  1  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  6  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 18 22  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  CHG  1  22   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CCC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCC(C3)CCCC4CCC4

> <InChiKey>
BXXZTZKIFNRHGK-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-004350695758

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)N2CC(O)(CN)C2)=N1

> <Molecular Weight (Calculated)>
377.480000000000

> <TPSA (Calculated)>
113.929992675781

> <Complexity (Calculated)>
0.606827914715

> <XLogP (Calculated)>
-0.700000000000

> <Chemgauss4>
-18.893913269043

> <Predicted Score>
-14.691579818726

> <QED>
0.722000000000

> <TPSA>
112.310000000000

> <FSP3>
0.611000000000

> <sLogP>
0.574000000000

> <MW>
376.482000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
5

> <Hetero Bemis Murcko ID>
3

> <Bemis Murcko Rank>
5

> <Bemis Murcko ID>
3

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
6

> <HAC>
26

> <reaction>
240690

> <reagent2>
31878

> <reagent1>
26287464

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-002895016701
  -OEChem-05062620033D

 43 46  0     0  0  0  0  0  0999 V2000
    4.6879   28.4497    4.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603   29.3047    2.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   27.4626    4.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   29.1726    2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991   27.3306    3.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4491   27.5722    2.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6577   27.4301    1.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429   28.3992    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9398   28.5169   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9748   27.3484   -7.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502   28.2645   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715   28.1856    2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3084   28.0490    1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6774   27.7841    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2713   28.1911   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8307   26.8125   -5.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2355   25.6669   -6.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1053   28.2749   -2.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1268   24.3030   -5.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5852   27.0111   -4.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646   27.8556   -6.6060 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6910   26.0259   -7.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7073   27.7499   -0.4557 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7016   27.0859   -3.3058 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241   29.3715   -3.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   28.5538    4.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   30.0743    2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965   26.7974    5.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   29.8471    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5065   26.5569    3.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164   27.3018    3.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5452   27.0577    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540   28.7708   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3098   28.8970   -2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6513   27.8778   -8.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2225   24.1884   -5.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0785   23.5391   -6.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9964   24.0302   -5.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2845   26.1848   -4.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1735   27.9343   -4.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1743   25.4253   -8.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6482   27.4422   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5533   26.2307   -2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 20 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)c2ccc3c(c2)cc([nH]3)CNCc4c[nH]cn4

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CCC3CC(CC3C2)CCCC4CCCC4

> <InChiKey>
OMDOWLSFNPQHAB-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-002895016701

> <Original SMILES>
CC1=C(CNC(=O)C2=CC3=CC(C4=CC=CC=C4)=CC=C3N2)N=CN1

> <Molecular Weight (Calculated)>
330.380000000000

> <TPSA (Calculated)>
73.569999694824

> <Complexity (Calculated)>
0.427919238806

> <XLogP (Calculated)>
2.840000000000

> <Chemgauss4>
-18.877685546875

> <Predicted Score>
-12.789447784424

> <QED>
0.532000000000

> <TPSA>
73.570000000000

> <FSP3>
0.100000000000

> <sLogP>
3.796000000000

> <MW>
330.391000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
72

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
57

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
2

> <HAC>
25

> <reaction>
527

> <reagent2>
9115364

> <reagent1>
3282518

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z3143377800
  -OEChem-05062620033D

 52 55  0     1  0  0  0  0  0999 V2000
    5.9451   28.8671    2.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7281   29.0239   -8.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7001   28.6970   -7.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   28.4303    3.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9794   28.4761    1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0016   29.2990   -8.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9462   28.6467   -6.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9087   27.5913    4.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7792   26.3031    2.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952   27.6306    1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2659   29.2495   -6.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2251   28.9204   -5.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1629   27.0514    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9365   27.2086    3.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3602   28.3650   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6585   29.5555   -6.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4419   28.8617   -4.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3256   28.3598   -5.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8929   28.1461   -4.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4205   27.7584   -3.9552 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6476   27.2207   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0688   27.7854   -0.1800 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0320   26.4039    3.4974 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1950   27.4301   -2.5615 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   26.7306    0.1653 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7035   29.5328   -1.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   29.5187    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405   29.0651   -9.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7065   28.4821   -8.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   28.7464    4.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903   28.8245    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7920   29.5522   -8.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1270   28.3898   -5.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8829   27.2527    5.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6811   25.7067    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2840   29.8531   -7.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6318   30.4261   -5.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7728   29.8450   -4.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4715   28.6839   -3.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1626   27.4425   -6.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4088   28.5368   -5.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5223   27.3482   -3.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1177   29.0512   -3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2156   26.8357   -4.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9448   27.8734   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921   26.2540   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2202   28.5754    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2521   25.9531    4.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9084   26.4899   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6137   25.8141    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4979   26.9289    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8020   26.6872   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 14  2  0  0  0  0
  9 13  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 23  1  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 26  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  1  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  1  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  CHG  1  25   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)CCCC(C2)NCCCc3c[nH]c4c3cccc4

> <Bemis Murcko SMILES>
C1CCC2CC(CCCC2C1)CCCCC3CCC4C3CCCC4

> <InChiKey>
MFGIIOYKACKKDE-ROPPNANJSA-N

> <Type>
S

> <Molecule ID>
Z3143377800

> <Original SMILES>
N[C@H](CC1=CNC2=CC=CC=C12)C(=O)NC1CCCC2=CC=CC=C2C1

> <Molecular Weight (Calculated)>
348.460000000000

> <TPSA (Calculated)>
72.529998779297

> <Complexity (Calculated)>
0.603599548340

> <XLogP (Calculated)>
3.240000000000

> <Chemgauss4>
-18.874629974365

> <Predicted Score>
-13.872201919556

> <QED>
0.635000000000

> <TPSA>
70.910000000000

> <FSP3>
0.318000000000

> <sLogP>
3.102000000000

> <MW>
347.462000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
73

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
59

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
2

> <HAC>
26

> <reaction>
240690

> <reagent2>
86532

> <reagent1>
3830133

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z440188356
  -OEChem-05062620033D

 45 48  0     0  0  0  0  0  0999 V2000
    9.8840   26.0067    2.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645   26.2100    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3070   27.9174    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7333   25.6823   -5.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4265   27.7130    1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9401   26.2912   -5.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052   26.7536    2.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4762   27.1626    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938   26.4991   -6.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774   28.5126    1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782   27.2388    3.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2336   28.2593   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3861   28.1889   -2.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   27.1509    5.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885   28.4833    4.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   28.8199    3.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7867   27.1224   -6.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5260   26.6511   -3.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7036   26.0580   -7.5492 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8433   26.5126    3.9236 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6412   25.5668   -6.8889 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   28.2118    3.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605   27.3606   -0.3715 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5044   26.9559   -2.9804 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   29.3415    1.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3650   29.0791   -1.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632   29.1926   -2.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1245   25.2590    3.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6743   25.6177    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0899   28.6582    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9476   25.3291   -4.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618   26.3029    4.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449   27.0242    6.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387   28.4214    5.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758   29.2491    5.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789   28.3521    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686   29.8948    3.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5934   26.3711   -6.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7604   27.6387   -7.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0829   27.8876   -6.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1301   25.8254   -3.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1821   27.5240   -4.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840   25.1676   -7.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2027   26.7745   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497   26.2187   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 23  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  2  0  0  0  0
 10 22  1  0  0  0  0
 10 25  2  0  0  0  0
 11 14  1  0  0  0  0
 11 20  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 26  2  0  0  0  0
 13 24  1  0  0  0  0
 13 27  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1c2cc(ccc2nc3n1CCC3)NCCNCc4c[nH]nc4

> <Bemis Murcko SMILES>
C1CCC(C1)CCCCCC2CCC3CC4CCCC4CC3C2

> <InChiKey>
ROZFDBZXJFKZIR-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z440188356

> <Original SMILES>
CC1=NNC=C1CNC(=O)C(=O)NC1=CC=C2N=C3CCCN3C(=O)C2=C1

> <Molecular Weight (Calculated)>
366.370000000000

> <TPSA (Calculated)>
121.769996643066

> <Complexity (Calculated)>
0.499717473984

> <XLogP (Calculated)>
0.030000000000

> <Chemgauss4>
-18.871120452881

> <Predicted Score>
-13.671581268311

> <QED>
0.587000000000

> <TPSA>
121.770000000000

> <FSP3>
0.278000000000

> <sLogP>
0.629000000000

> <MW>
366.381000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
5

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
74

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
60

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
3

> <HBA>
6

> <HAC>
27

> <reaction>
2718

> <reagent2>
236018

> <reagent1>
256311

> <lead-like>
True

> <NIH>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-003465573452
  -OEChem-05062620033D

 45 49  0     0  0  0  0  0  0999 V2000
    4.7998   27.7620    4.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561   28.7540    3.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336   26.7491    4.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   28.7331    2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9236   26.7283    3.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   27.1570    2.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7718   27.1232    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4386   28.2254    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240   28.6352   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6440   28.2024   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799   27.7203    2.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149   27.6991    1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7805   27.6529    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3590   28.3458   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2599   29.4706   -7.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2121   28.6003   -2.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2905   27.9747   -7.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   27.5324   -6.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723   28.7786   -5.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2885   28.1724   -4.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645   28.5493   -5.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8064   27.7533   -0.3468 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1008   29.7447   -6.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5982   28.5872   -3.8967 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826   30.2601   -8.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4126   28.7870   -2.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740   27.7793    4.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   29.5436    3.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   25.9772    5.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4314   29.5138    1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423   25.9328    3.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5406   26.7496    3.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6664   26.7000    2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5425   28.6483    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3854   29.1081   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4080   27.4994   -7.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368   27.7686   -8.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4307   26.5307   -6.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4257   27.4836   -7.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9212   28.0141   -5.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5998   29.7760   -5.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650   28.7683   -3.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1010   27.1077   -4.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7522   27.4340   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2441   30.6792   -5.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  2  0  0  0  0
 16 24  1  0  0  0  0
 16 26  2  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)c2ccc3c(c2)cc([nH]3)CN4CC5(C4)CCCN5

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CCC3CC(CC3C2)CC4CC5(C4)CCCC5

> <InChiKey>
MVESWPSTJYNTLU-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-003465573452

> <Original SMILES>
O=C1CCC2(CN(C(=O)C3=CC4=CC(C5=CC=CC=C5)=CC=C4N3)C2)N1

> <Molecular Weight (Calculated)>
345.390000000000

> <TPSA (Calculated)>
65.199996948242

> <Complexity (Calculated)>
0.503484725952

> <XLogP (Calculated)>
2.020000000000

> <Chemgauss4>
-18.868970870972

> <Predicted Score>
-12.779155731201

> <QED>
0.750000000000

> <TPSA>
65.200000000000

> <FSP3>
0.238000000000

> <sLogP>
2.940000000000

> <MW>
345.402000000000

> <Hydrogen-bond Donors (Calculated)>
2

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
75

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
61

> <Design Unit ID>
1

> <RotBonds>
2

> <HBD>
2

> <HBA>
2

> <HAC>
26

> <reaction>
527

> <reagent2>
9115364

> <reagent1>
26054611

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-002135883388
  -OEChem-05062620033D

 45 48  0     0  0  0  0  0  0999 V2000
    8.2838   27.0687    2.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538   26.3601   -4.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7497   26.2292   -5.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110   27.1731    3.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8784   28.7602   -4.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408   28.7643    2.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2541   28.8512   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1371   27.8210    1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4173   27.6113   -3.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9061   27.9586    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0213   28.6498    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2266   27.3735   -6.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2893   28.6065   -5.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075   28.0084    3.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170   28.9170   -7.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   30.2081   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1971   27.2602    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0716   27.7066   -2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9497   27.8605   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186   29.2628    0.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5751   27.5458   -7.3479 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6777   29.5592   -6.2990 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2400   27.1518   -1.2204 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6336   29.4366   -8.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279   28.1133    4.9472 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1385   26.4133    2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7797   25.4797   -3.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7007   25.2698   -6.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4331   26.5891    4.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9228   29.7249   -3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829   29.4160    2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025   29.2260   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174   29.6456   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990   30.7650    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6923   30.9083   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8464   27.3105    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0194   26.1911   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0224   27.1584   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2871   28.7488   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2015   28.9079   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3926   27.7873   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3939   26.8086   -8.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5779   30.5437   -6.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0532   26.1577   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7822   27.1755   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 25  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 24  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1[nH]c2ccc(cc2[nH]1)C[NH2+]CCc3c[nH]c4c3cccc4

> <Bemis Murcko SMILES>
C1CCC2C(C1)CCC2CCCCC3CCC4CCCC4C3

> <InChiKey>
ZQKRBZCUNMGGFF-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-002135883388

> <Original SMILES>
CN1C=C(CCNCC2=CC=C3NC(=O)NC3=C2)C2=CC=C(Cl)C=C21

> <Molecular Weight (Calculated)>
355.840000000000

> <TPSA (Calculated)>
70.190002441406

> <Complexity (Calculated)>
0.453140050173

> <XLogP (Calculated)>
3.290000000000

> <Chemgauss4>
-18.860912322998

> <Predicted Score>
-13.254132270813

> <QED>
0.481000000000

> <TPSA>
65.610000000000

> <FSP3>
0.211000000000

> <sLogP>
3.334000000000

> <MW>
354.841000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
76

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
62

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
3

> <HAC>
25

> <reaction>
207

> <reagent2>
4673863

> <reagent1>
15325616

> <lead-like>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z5524518676
  -OEChem-05062620033D

 49 51  0     1  0  0  0  0  0999 V2000
    7.7548   27.9187    2.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417   28.8453    1.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401   27.5493    4.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   28.4758    3.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9717   28.2969    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056   28.5668    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   27.8278    4.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8433   28.9483    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3025   29.0359   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2137   26.4223   -4.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8676   28.7637   -3.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3505   27.7088   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0068   28.6147   -4.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4533   27.5868   -2.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4075   28.8855   -2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8463   28.5009   -7.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6087   26.4193   -6.2964 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5205   27.0418   -7.3499 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4816   30.0189   -0.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880   30.0459   -1.0540 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8844   27.4979   -4.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3166   25.0103   -6.6687 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.9549   25.4947   -4.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9146   26.9569   -8.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899   27.4730    5.1988 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8177   27.6951    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   29.3495    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5455   27.0455    4.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   28.6919    3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4779   27.4145    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2712   29.6493   -3.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1947   27.8994   -3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7853   26.7681   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8034   27.8491   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5892   28.4940   -5.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6241   29.5208   -4.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1045   28.4686   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0773   26.7146   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0145   29.8276   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   29.1088   -6.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4952   28.9130   -7.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3943   28.6025   -6.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6464   26.9315   -6.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4579   26.4737   -7.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3221   30.7859   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4316   24.7005   -6.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583   24.3855   -6.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2459   24.9096   -7.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5606   27.3082   -9.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8 19  2  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  6  0  0  0
 18 44  1  1  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  CHG  1  22   1
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)c2cc([nH]n2)C3CCNCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CCC(C2)C3CCCCC3

> <InChiKey>
QMXMMPZEFSSTOV-APPDUMDISA-N

> <Type>
S

> <Molecule ID>
Z5524518676

> <Original SMILES>
C[C@H](O)[C@@H](N)C(=O)N1CCC(C2=CC(C3=CC=C(F)C=C3)=NN2)CC1

> <Molecular Weight (Calculated)>
347.410000000000

> <TPSA (Calculated)>
96.860000610352

> <Complexity (Calculated)>
0.572376489639

> <XLogP (Calculated)>
1.200000000000

> <Chemgauss4>
-18.849187850952

> <Predicted Score>
-13.333960533142

> <QED>
0.784000000000

> <TPSA>
95.240000000000

> <FSP3>
0.444000000000

> <sLogP>
1.630000000000

> <MW>
346.406000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
77

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
63

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
4

> <HAC>
25

> <reaction>
240690

> <reagent2>
2786383

> <reagent1>
34386354

> <350/3_lead-like>
True

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2447976952
  -OEChem-05062620033D

 57 60  0     1  0  0  0  0  0999 V2000
    5.3478   27.4980    4.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597   28.5125    3.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5727   27.0168    4.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676   29.0811    2.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3999   26.5254    2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1495   28.3888    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1043   27.5741    2.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2770   27.3705    2.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2562   27.5396    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3872   28.5821    2.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1901   28.2687    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815   26.6236    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2902   28.4730   -1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3534   25.2937   -5.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6289   26.5312   -4.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5328   27.6877   -4.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4819   26.6696   -6.1532 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9466   25.2809   -5.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7402   28.5429   -7.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5948   26.2843    1.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5426   28.2363   -2.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2567   27.2108   -7.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2583   27.6234   -0.8641 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3330   27.1688   -3.8180 N   0  3  2  0  0  0  0  0  0  0  0  0
   11.9034   24.2963   -6.8034 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.4578   29.3158   -2.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454   29.0013    1.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4685   25.8003    1.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   27.0747    5.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   28.8667    4.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0955   26.2279    4.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   29.8681    2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5057   25.8099    2.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0357   29.1058   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1076   25.2197   -5.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4794   24.4000   -4.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1703   26.2493   -3.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2161   27.2853   -4.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9809   28.6495   -5.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5137   27.8935   -4.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4352   26.5786   -6.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2356   24.8789   -4.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6796   28.4561   -8.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2804   28.9062   -8.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8304   29.2778   -6.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3896   25.5345    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3011   26.4967    3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9535   27.2026    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3602   27.8981   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8278   29.1485   -3.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3133   27.2924   -7.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1714   26.4980   -8.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0408   26.9826   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7634   26.4365   -3.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5606   24.5601   -7.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9647   24.2539   -7.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1529   23.3638   -6.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 27  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 26  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  1  0  0  0
 18 25  1  6  0  0  0
 19 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 24  1  6  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  CHG  2  24   1  25   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c3ccc(cc3o2)NCC[NH+]4CCCCC4

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
RVCOZKDTUZYORW-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z2447976952

> <Original SMILES>
CCC1CN(CC(=O)NC2=CC3=C(C=C2OC)C2=CC=CC=C2O3)CCC1N

> <Molecular Weight (Calculated)>
383.480000000000

> <TPSA (Calculated)>
83.550003051758

> <Complexity (Calculated)>
0.707418680191

> <XLogP (Calculated)>
2.980000000000

> <Chemgauss4>
-18.842739105225

> <Predicted Score>
-15.020774841309

> <QED>
0.706000000000

> <TPSA>
80.730000000000

> <FSP3>
0.409000000000

> <sLogP>
3.592000000000

> <MW>
381.476000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
78

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
52

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
2

> <HBA>
5

> <HAC>
28

> <reaction>
269982

> <reagent2>
4699

> <reagent1>
3588609

> <lead-like>
True

> <LILLY>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1208967292
  -OEChem-05062620033D

 50 53  0     1  0  0  0  0  0999 V2000
   10.9957   31.3555   -8.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5357   30.5509   -7.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065   27.0218    3.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8412   27.4103    2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061   28.6855    3.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8841   28.7625    1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7735   30.9877   -8.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6311   29.1381   -7.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   28.0148    4.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   28.3847    2.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8467   29.4191   -7.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474   27.5248    3.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1427   28.2672    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9435   28.2464   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6397   29.0518   -2.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2641   29.1876   -2.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0038   28.4569   -3.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6153   28.6167   -4.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9545   27.0736   -6.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4066   28.5248   -5.9277 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0748   29.8958   -8.5840 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873   27.3176    4.7859 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2428   28.7851   -1.8031 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7107   28.6416   -0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379   28.9775   -4.5429 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.7340   27.5098    0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5149   32.2426   -8.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4927   30.8133   -6.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498   26.3535    3.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8190   27.0305    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091   29.3232    3.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411   29.4315    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3102   31.5820   -9.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0481   28.2686   -7.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   27.9706    5.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3350   28.6482   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7705   30.1423   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2608   30.2824   -2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2567   28.8696   -2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0057   28.7694   -3.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9378   27.3658   -3.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5255   27.5219   -4.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9675   29.0497   -4.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8630   26.9790   -6.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3106   26.6449   -7.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3532   26.4606   -5.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5022   28.5546   -5.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   26.7354    5.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329   29.2928   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1073   30.0047   -4.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 22  1  0  0  0  0
 13 24  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 26  2  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 25  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  1  0  0  0
 20 25  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  CHG  1  25   1
M  END
> <Hetero Bemis Murcko>
c1cc(cnc1)C[NH+]2CCN(CC2)CNc3ccc4c(c3)cc[nH]4

> <Bemis Murcko SMILES>
C1CCC(CC1)CC2CCC(CC2)CCC3CCC4CCCC4C3

> <InChiKey>
LKSJSOHWEGEBMI-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1208967292

> <Original SMILES>
CC(C1=CC=CN=C1)N1CCN(C(=O)NC2=CC=C3NC=CC3=C2)CC1

> <Molecular Weight (Calculated)>
350.440000000000

> <TPSA (Calculated)>
65.459999084473

> <Complexity (Calculated)>
0.541917502880

> <XLogP (Calculated)>
1.800000000000

> <Chemgauss4>
-18.842243194580

> <Predicted Score>
-12.035072326660

> <QED>
0.761000000000

> <TPSA>
64.260000000000

> <FSP3>
0.300000000000

> <sLogP>
3.474000000000

> <MW>
349.438000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
2

> <Hetero Bemis Murcko ID>
35

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
28

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
2

> <HBA>
3

> <HAC>
26

> <reaction>
2430

> <reagent2>
2809401

> <reagent1>
47078

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-004395354435
  -OEChem-05062620033D

 50 54  0     0  0  0  0  0  0999 V2000
   12.7249   29.6642   -7.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9195   29.0588   -8.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394   27.7624    3.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   27.2289    3.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0110   29.0144   -6.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3756   27.7885   -8.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674   28.7507    3.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7345   27.6720    2.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8084   25.7017   -5.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4738   27.7330   -6.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5522   26.8073   -5.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6701   27.1509   -7.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008   29.1704    2.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565   28.6495    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4179   27.8877    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8106   29.0833   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6335   30.2322    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0483   28.5989   -2.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6998   27.5852   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4072   30.2567   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8987   30.0614   -0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3061   26.9928   -4.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2805   25.9182   -6.9067 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712   30.1302    1.1508 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6251   29.2891    0.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1921   28.7224   -1.5035 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4251   27.2960   -2.9294 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6693   30.9807   -0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4483   29.5682   -3.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1367   30.6523   -8.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7102   29.5817   -9.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   27.3980    4.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4305   26.4609    4.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412   29.4993   -5.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7480   27.3185   -9.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918   29.1628    3.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7095   27.2531    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6080   24.7799   -5.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659   27.0606    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4820   27.3228    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5257   26.7258   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8799   30.4018   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   31.1720   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2604   30.8386   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4643   30.1682   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8657   26.0859   -3.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0310   27.8093   -4.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6899   25.2678   -7.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   30.6687    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0700   26.5348   -2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 28  2  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 29  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
 15 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1[nH]c2ccccc2n1C3=CCN(CC3)CNCc4c[nH]c5c4cccc5

> <Bemis Murcko SMILES>
C1CCC2C(C1)CCC2CCCC3CCC(CC3)C4CCC5C4CCCC5

> <InChiKey>
CIWXFEUNVSGTBZ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-004395354435

> <Original SMILES>
O=C(NCC1=CNC2=CC=CC=C12)N1CC=C(N2C(=O)NC3=CC=CC=C32)CC1

> <Molecular Weight (Calculated)>
387.430000000000

> <TPSA (Calculated)>
85.919998168945

> <Complexity (Calculated)>
0.601751744747

> <XLogP (Calculated)>
2.410000000000

> <Chemgauss4>
-18.839950561523

> <Predicted Score>
-13.752692222595

> <QED>
0.504000000000

> <TPSA>
85.920000000000

> <FSP3>
0.182000000000

> <sLogP>
3.267000000000

> <MW>
387.443000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
79

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
64

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
3

> <HBA>
3

> <HAC>
29

> <reaction>
2708

> <reagent2>
41675

> <reagent1>
4073200

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z5516003330
  -OEChem-05062620033D

 52 54  0     0  0  0  0  0  0999 V2000
    5.2295   29.8184    2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383   29.1655    1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   29.4034    3.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9397   29.5614   -3.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6108   27.5974   -4.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083   28.0766    2.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   28.3258    4.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5541   28.9511   -4.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9513   27.2057    1.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425   27.6827    3.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6398   28.5619   -2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1942   26.3167    2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9890   28.6825   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425   27.9082    5.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1586   25.2050    2.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4994   30.7633   -8.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0256   28.9524   -7.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496   27.2467    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0434   29.6378   -5.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1716   27.4470    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0525   27.3725   -3.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3394   26.6122    3.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8079   27.4967   -0.6413 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9573   30.0780   -6.8329 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.6337   29.7895   -0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   30.6590    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   29.5008    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   29.9321    4.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7381   30.6155   -3.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9969   26.7750   -5.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442   27.1577    5.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9941   27.4807    6.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   28.7636    6.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1163   25.5495    3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7815   24.3911    3.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3723   24.7447    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1031   30.0381   -8.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6503   31.0999   -8.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1061   31.6084   -7.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6049   28.1972   -7.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157   28.5489   -6.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2358   29.3615   -7.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2433   28.0679   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4551   26.3286   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6176   30.5511   -5.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7097   28.9983   -6.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4069   28.3893    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6346   26.6318    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9598   26.4665   -2.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2967   26.1173    4.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0741   26.6111   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3918   30.7783   -6.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  2  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 25  2  0  0  0  0
 16 24  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  CHG  1  24   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c(c[nH]2)CCNCc3ccc[nH]3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCCC2CCC3C2CCCC3

> <InChiKey>
ZPLFGLFQQSZXIK-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z5516003330

> <Original SMILES>
CC1=C(CCNC(=O)C2=CC(CN(C)C)=CN2)C2=CC=CC(C)=C2N1

> <Molecular Weight (Calculated)>
339.450000000000

> <TPSA (Calculated)>
65.119995117188

> <Complexity (Calculated)>
0.418500363827

> <XLogP (Calculated)>
2.520000000000

> <Chemgauss4>
-18.839010238647

> <Predicted Score>
-12.665986061096

> <QED>
0.646000000000

> <TPSA>
63.920000000000

> <FSP3>
0.350000000000

> <sLogP>
3.147000000000

> <MW>
338.455000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
80

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
65

> <Design Unit ID>
1

> <RotBonds>
6

> <HBD>
3

> <HBA>
2

> <HAC>
25

> <reaction>
22

> <reagent2>
24846517

> <reagent1>
2991053

> <lead-like>
True

> <PAINS>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-002117494536
  -OEChem-05062620033D

 49 52  0     1  0  0  0  0  0999 V2000
   14.6607   22.7684    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3096   26.5664    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3352   23.9739    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5155   26.7840    2.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6476   23.0870   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3010   25.6754    2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3952   24.2718    1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3535   27.6007    2.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1758   21.3899    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2824   22.0868   -1.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0200   20.6547   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3058   27.9218   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0930   28.6690    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1472   27.1587    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5640   20.4169   -0.8441 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5718   20.5009   -2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   27.4978    4.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   28.3382    4.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9237   24.3925   -0.9742 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1526   25.3494    3.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1119   24.9037   -0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0586   26.0393    3.7405 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3531   25.1646    1.2873 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4909   23.8071    2.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   28.2929    1.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263   27.5592    4.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5828   21.0196    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0817   21.4210    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9073   22.1882   -2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3632   22.2688   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2540   19.9387   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7279   20.4305   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4664   27.8258   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2146   28.0328    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1847   29.2816    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4340   29.0775   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303   26.5816   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5160   19.3841   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5875   21.5025   -2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   20.2802   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8446   19.7809   -2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   27.1817    3.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131   26.6084    4.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154   28.0617    4.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705   28.6510    5.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694   29.2260    3.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1390   25.9028    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369   25.9544    4.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3601   25.4866    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  6 23  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  2  0  0  0  0
  8 25  2  0  0  0  0
  8 26  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1c(c(n[nH]1)NCc2c3c(n[nH]2)CCCC3)C4CC4

> <Bemis Murcko SMILES>
C1CCC2C(C1)CCC2CCC3CCCC3C4CC4

> <InChiKey>
QGRAKZKOIGYMTR-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-002117494536

> <Original SMILES>
CCOC(=O)C1=C(C2CC2)C(NC(=O)C2=C3CC(C)CCC3=NN2)=NN1

> <Molecular Weight (Calculated)>
357.410000000000

> <TPSA (Calculated)>
112.759994506836

> <Complexity (Calculated)>
0.579742968082

> <XLogP (Calculated)>
1.860000000000

> <Chemgauss4>
-18.838464736938

> <Predicted Score>
-11.762459754944

> <QED>
0.712000000000

> <TPSA>
112.760000000000

> <FSP3>
0.556000000000

> <sLogP>
2.564000000000

> <MW>
357.414000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
81

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
66

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
5

> <HAC>
26

> <reaction>
22

> <reagent2>
2796416

> <reagent1>
9562631

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z4054956306
  -OEChem-05062620033D

 46 49  0     1  0  0  0  0  0999 V2000
   10.0251   28.9137   -4.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3058   28.7560   -2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087   28.8031    2.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092   28.7335   -4.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   29.1495    3.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   27.3664    4.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0079   28.4115   -1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266   27.0142    3.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3862   28.2381   -1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216   27.7406    2.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221   28.3903   -2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4673   28.4340    4.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6834   28.1661   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3494   28.2117    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1270   25.8261    3.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859   26.0605    1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001   25.7866    2.9717 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9486   26.9029   -3.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4200   26.7525    3.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7505   27.8632    0.4420 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7648   27.9144   -0.4376 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1094   27.3662    1.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2008   26.1441    4.4677 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.5603   29.0103   -0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4755   28.2166   -2.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   28.7784    5.6294 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4968   29.1795   -4.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296   28.8993   -2.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   29.4276    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9383   28.8641   -4.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691   29.9905    3.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   26.8041    5.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4918   25.8674    4.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480   24.8944    3.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   26.0485    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032   25.2463    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7327   24.7585    2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0413   26.9016   -3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5684   26.5800   -4.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5895   26.2207   -2.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0120   27.6924    3.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0989   26.9281    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6992   27.7176   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8514   25.4320    4.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866   25.6884    5.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7560   26.8504    4.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 22  1  0  0  0  0
 14 24  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  1  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)CCCN2Cc3c4ccccc4[nH]n3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CCCC2CC3CCC4C3CCCC4

> <InChiKey>
GBWJFEYUEMAUQV-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z4054956306

> <Original SMILES>
COC1=CC=CC2=C1NN=C2C(=O)N1CC(CN)CC2=CC(F)=CC=C21

> <Molecular Weight (Calculated)>
355.390000000000

> <TPSA (Calculated)>
85.860000610352

> <Complexity (Calculated)>
0.584455490112

> <XLogP (Calculated)>
2.000000000000

> <Chemgauss4>
-18.834346771240

> <Predicted Score>
-14.141413688660

> <QED>
0.757000000000

> <TPSA>
84.240000000000

> <FSP3>
0.263000000000

> <sLogP>
2.488000000000

> <MW>
354.385000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
2

> <Hetero Bemis Murcko ID>
48

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
40

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
2

> <HBA>
4

> <HAC>
26

> <reaction>
240690

> <reagent2>
3002305

> <reagent1>
11869145

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1616731492
  -OEChem-05062620033D

 63 66  0     1  0  0  0  0  0999 V2000
    7.6139   29.1664    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7693   28.7277    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3798   27.7280    2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8130   28.4724    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   30.2038   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6053   29.5665   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5105   28.9175   -3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134   29.2573    2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812   27.0309    3.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788   28.3424    2.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2874   27.7923   -6.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9276   27.1127   -6.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1357   29.0057   -6.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8255   28.3396   -5.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5832   27.8213    4.1322 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9268   27.3582   -7.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0451   28.9537    5.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5390   26.3653   -9.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347   29.8706   -2.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4454   28.6255   -2.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9988   25.1172   -7.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7229   23.7263   -8.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8296   28.6414   -0.3595 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4482   30.3371   -1.3112 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1540   28.7440   -4.9678 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0945   26.1044   -8.2633 N   0  3  1  0  0  0  0  0  0  0  0  0
    6.3630   30.8850   -0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6257   29.2867   -3.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3573   23.3956   -7.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9172   27.3107    1.7792 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970   30.2585    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199   29.3457    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4523   26.0178    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5600   26.9211    4.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274   28.8941    3.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   27.4970    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9329   28.0594   -7.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7664   26.9771   -6.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2131   26.2411   -5.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9482   26.9121   -6.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0847   29.2534   -5.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8434   29.8766   -6.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3269   29.1439   -5.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2135   28.1262   -4.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   27.1213    4.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5390   28.0979   -8.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477   29.6655    4.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418   28.5461    5.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1797   29.4682    5.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5199   26.8423   -9.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5906   25.4049  -10.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8022   27.0224  -10.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2827   30.6456   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1216   30.2644   -3.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8268   27.8021   -2.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9591   28.2889   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0229   25.4421   -7.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7834   25.1886   -6.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9109   23.6994   -9.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3522   22.9734   -7.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3600   31.0374   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1678   25.6545   -8.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2261   22.5021   -8.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  2  0  0  0  0
  6 19  1  0  0  0  0
  6 23  2  0  0  0  0
  6 24  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  6  0  0  0
 16 26  1  0  0  0  0
 18 26  1  1  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 29  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 24 61  1  0  0  0  0
 26 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  CHG  1  26   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CCCCC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
NWANKBWBOLGPNL-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1616731492

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)N2CCC(N(C)CCO)CC2)=N1

> <Molecular Weight (Calculated)>
433.590000000000

> <TPSA (Calculated)>
90.729995727539

> <Complexity (Calculated)>
0.708971977234

> <XLogP (Calculated)>
1.180000000000

> <Chemgauss4>
-18.831672668457

> <Predicted Score>
-12.950519561768

> <QED>
0.728000000000

> <TPSA>
89.530000000000

> <FSP3>
0.682000000000

> <sLogP>
1.957000000000

> <MW>
432.590000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
2

> <Hetero Bemis Murcko ID>
65

> <Bemis Murcko Rank>
3

> <Bemis Murcko ID>
52

> <Design Unit ID>
1

> <RotBonds>
6

> <HBD>
2

> <HBA>
6

> <HAC>
30

> <reaction>
22

> <reagent2>
31878

> <reagent1>
2734694

> <PPI_modulators>
True

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-004212627177
  -OEChem-05062620033D

 53 56  0     1  0  0  0  0  0999 V2000
   12.2374   28.8454   -8.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541   27.6004    5.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016   28.5441    4.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2190   28.4143   -7.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4950   28.2447   -8.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449   27.2112    4.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3130   26.7625    2.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   29.1178    3.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4582   27.3826   -6.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7342   27.2130   -7.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2734   26.7761    1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0011   28.4229    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   27.7800    3.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039   27.5808    2.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023   28.7283    2.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0543   28.4048    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7158   26.7819   -6.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1190   27.5980    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1132   28.3266   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3303   28.0522   -2.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676   29.1989    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4847   26.2380   -3.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7409   24.7682   -5.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9775   25.6562   -5.2868 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0960   27.5878   -0.7144 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4122   26.7393   -3.1277 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558   24.0969   -6.3342 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.3240   29.1476   -2.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0836   28.9830   -2.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0506   29.6479   -8.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826   27.1678    5.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   28.8292    4.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2394   28.8812   -7.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2879   28.5794   -8.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3927   26.4813    4.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4458   26.1224    3.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   29.8456    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6587   27.0533   -5.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7172   26.7510   -7.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1491   26.1375    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8728   29.0609   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954   28.9383    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765   30.2723    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1848   27.0651   -4.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000   25.4723   -3.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9444   23.9641   -4.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640   25.3286   -4.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7750   25.0170   -5.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8943   26.9622   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6920   26.0838   -2.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5271   23.5098   -6.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161   23.5005   -6.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1418   24.7870   -7.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 17  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 21  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 19 28  2  0  0  0  0
 20 26  1  0  0  0  0
 20 29  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  6  0  0  0
 23 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  CHG  1  27   1
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)CCNCCNc2ccc-3c(c2)Cc4c3cccc4

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
AQBHAUXBOADERF-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-004212627177

> <Original SMILES>
NCC(CNC(=O)C(=O)NC1=CC=C2C(=C1)CC1=CC=CC=C12)C1=CC=CC=C1

> <Molecular Weight (Calculated)>
386.470000000000

> <TPSA (Calculated)>
85.839996337891

> <Complexity (Calculated)>
0.598517477512

> <XLogP (Calculated)>
2.950000000000

> <Chemgauss4>
-18.829736709595

> <Predicted Score>
-13.934341430664

> <QED>
0.462000000000

> <TPSA>
84.220000000000

> <FSP3>
0.167000000000

> <sLogP>
3.055000000000

> <MW>
385.467000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
82

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
43

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
3

> <HAC>
29

> <reaction>
273462

> <reagent2>
11167

> <reagent1>
11321890

> <lead-like>
True

> <NIH>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-004291369205
  -OEChem-05062620033D

 46 50  0     1  0  0  0  0  0999 V2000
    5.4307   28.9568    2.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297   28.4099    3.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180   28.6379    2.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7188   28.0525   -5.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962   27.5293    4.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2818   27.1349   -6.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7838   26.2923   -3.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261   27.7774    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0601   26.3923    3.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9320   23.6079   -6.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5094   27.7524    3.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8214   27.2215    2.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4567   27.6408   -4.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3527   25.3568   -4.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9813   27.2196    4.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6192   25.7974   -6.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7875   27.4766    1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7972   27.9215   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958   28.2389   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4810   30.0850   -3.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9120   28.6658   -3.1430 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5372   23.9941   -4.9748 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922   27.7282    0.7923 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444   26.3975    4.7677 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3637   24.6579   -6.7417 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1464   27.4597    1.9398 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4518   28.3331   -1.8140 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1830   28.4460   -2.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158   29.6388    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   28.6715    4.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926   29.0728    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   29.1046   -5.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055   27.1042    5.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7099   27.4517   -7.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3577   25.9730   -3.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564   27.8782    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215   25.7979    4.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8684   22.5939   -6.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3904   30.1598   -3.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8203   30.7968   -2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9061   30.4096   -4.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0074   28.6531   -3.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8425   25.8734    5.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8482   24.6036   -7.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6995   27.2732    2.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1593   28.2207   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 22  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 21  1  1  0  0  0
 21 27  1  0  0  0  0
 23 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c(c[nH]2)c3cc(n[nH]3)CNCc4ccc5c(c4)nc[nH]5

> <Bemis Murcko SMILES>
C1CCC2C(C1)CCC2C3CCC(C3)CCCC4CCC5CCCC5C4

> <InChiKey>
BJJNVNXECPDIPF-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-004291369205

> <Original SMILES>
CC(NC(=O)C1=NNC(C2=CNC3=CC=CC=C23)=C1)C1=CC=C2NC=NC2=C1

> <Molecular Weight (Calculated)>
370.410000000000

> <TPSA (Calculated)>
102.250000000000

> <Complexity (Calculated)>
0.635025262833

> <XLogP (Calculated)>
3.190000000000

> <Chemgauss4>
-18.829433441162

> <Predicted Score>
-14.067009925842

> <QED>
0.385000000000

> <TPSA>
102.250000000000

> <FSP3>
0.095000000000

> <sLogP>
3.925000000000

> <MW>
370.416000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
2

> <Hetero Bemis Murcko ID>
42

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
34

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
4

> <HBA>
3

> <HAC>
28

> <reaction>
22

> <reagent2>
3979201

> <reagent1>
26360230

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z4206822112
  -OEChem-05062620033D

 49 52  0     1  0  0  0  0  0999 V2000
    4.4571   27.3975    4.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   27.2106    3.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111   27.6213    5.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4746   27.2473    2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469   27.6580    4.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1379   27.1099    2.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2932   27.1364    2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   27.9488    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1968   28.3621   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9464   27.9843    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   27.4710    3.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9072   27.5093    2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1663   27.5781    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390   28.1817   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2908   28.4347   -2.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3473   26.5663   -6.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8768   27.8559   -5.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2579   26.0642   -4.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0652   25.4096   -5.5915 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7231   27.4268   -4.4691 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4709   24.2892   -6.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1152   27.7083   -0.2976 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9340   27.3367   -3.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2545   23.7148   -7.1502 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.3261   29.5732   -3.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   27.3705    5.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3623   27.0380    2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038   27.7683    6.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658   27.1000    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8177   27.8341    4.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2190   26.7694    3.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2508   26.8242    2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8360   28.2603    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4696   28.7273   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2489   26.4882   -6.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5706   26.5674   -7.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4569   28.4584   -6.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0226   28.4890   -5.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5506   25.4603   -4.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1253   26.1738   -5.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   24.9992   -4.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5210   28.1162   -4.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9778   23.4843   -6.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1013   24.6605   -7.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0950   27.4851   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9061   26.4375   -2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7258   23.1526   -6.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4919   23.1063   -7.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6305   24.4528   -7.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  1  0  0  0
 20 23  1  1  0  0  0
 21 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  CHG  1  24   1
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)c2ccc3c(c2)cc([nH]3)CNC4CCCC4

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CCC3CC(CC3C2)CCC4CCCC4

> <InChiKey>
DPKGDDDRAVBSCS-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z4206822112

> <Original SMILES>
NCC1CCC(NC(=O)C2=CC3=CC(C4=CC=CC=C4)=CC=C3N2)C1

> <Molecular Weight (Calculated)>
334.430000000000

> <TPSA (Calculated)>
72.529998779297

> <Complexity (Calculated)>
0.583860516548

> <XLogP (Calculated)>
3.630000000000

> <Chemgauss4>
-18.828886032104

> <Predicted Score>
-12.641518592834

> <QED>
0.681000000000

> <TPSA>
70.910000000000

> <FSP3>
0.286000000000

> <sLogP>
3.692000000000

> <MW>
333.435000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
83

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
67

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
2

> <HAC>
25

> <reaction>
240690

> <reagent2>
9115364

> <reagent1>
11471633

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-004291338035
  -OEChem-05062620033D

 54 57  0     1  0  0  0  0  0999 V2000
    7.6659   29.1122    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   28.7707    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4061   27.6451    2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7332   28.2495    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4738   30.1981   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4787   29.2788   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6473   28.8529   -3.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699   29.4649    2.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   27.0147    3.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174   29.0369    3.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2128   26.5964   -6.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5476   26.8789   -4.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147   27.5079    3.8001 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7495   26.2861   -6.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4334   27.9647   -5.7948 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9598   27.0968    5.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4130   29.4622   -2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6782   28.6542   -2.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1200   29.1097   -6.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6577   28.2984   -0.6790 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455   30.2080   -1.4366 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5190   27.9648   -4.6511 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7571   30.3417   -6.2486 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5571   31.0098   -0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4810   29.7591   -3.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5103   24.8924   -6.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7924   27.0334    1.5186 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082   30.5515    2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   29.2264    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536   25.9215    3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5038   27.2779    4.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   29.5305    4.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   29.3880    3.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8648   25.8454   -5.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4154   26.5793   -7.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5322   27.2630   -4.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7514   26.1539   -3.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418   27.0347    3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0877   26.7653   -6.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4636   28.0715   -5.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   27.5507    5.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049   26.0135    5.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361   27.4280    5.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518   30.5274   -2.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8863   29.1764   -3.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4803   27.5822   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1798   28.9981   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0483   29.2901   -6.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5266   28.9103   -7.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3811   30.9376   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4620   30.5453   -5.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5103   31.1549   -6.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7819   30.2597   -6.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7386   24.5587   -7.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  2  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  6  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  0  0  0  0
 17 18  1  0  0  0  0
 19 23  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  1  0  0  0
 15 40  1  6  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CCCC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
BJJIXZBMFXQLHR-GLXQMMQGSA-N

> <Type>
S

> <Molecule ID>
PV-004291338035

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)N2C[C@H](O)C[C@H]2CN)=N1

> <Molecular Weight (Calculated)>
391.510000000000

> <TPSA (Calculated)>
113.929992675781

> <Complexity (Calculated)>
0.715346455574

> <XLogP (Calculated)>
-0.060000000000

> <Chemgauss4>
-18.824947357178

> <Predicted Score>
-14.198813438416

> <QED>
0.720000000000

> <TPSA>
112.310000000000

> <FSP3>
0.632000000000

> <sLogP>
0.963000000000

> <MW>
390.509000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
4

> <Hetero Bemis Murcko ID>
13

> <Bemis Murcko Rank>
5

> <Bemis Murcko ID>
1

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
6

> <HAC>
27

> <reaction>
240690

> <reagent2>
31878

> <reagent1>
11320113

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1425886055
  -OEChem-05062620033D

 48 51  0     1  0  0  0  0  0999 V2000
   12.5126   29.1786   -6.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196   29.3243    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647   28.9944    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1795   27.8713    2.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4357   27.8150   -6.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806   28.4559    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7985   28.6297   -4.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2183   30.4040   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2039   29.4687   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4491   29.6973    2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422   27.2522    3.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155   29.2812    3.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   27.7532    4.1782 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7729   27.3542    5.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7456   26.3646   -8.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5008   29.1008   -2.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569   26.7799   -6.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1221   29.6398   -2.3834 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3909   28.4937   -0.3667 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4874   29.6564   -5.3487 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3664   27.5033   -5.2830 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1755   30.4026   -1.1210 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058   31.2199   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5522   27.2484    1.8523 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3911   28.7422   -3.7777 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1506   29.8979   -6.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   30.7832    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999   29.4573    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6368   26.1584    3.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056   27.5189    4.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106   29.7772    4.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097   29.6382    4.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   27.2774    3.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339   27.8109    6.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152   26.2714    5.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   27.6907    5.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7027   26.0349   -8.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378   25.5453   -8.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7936   27.2090   -8.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4601   28.0337   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9645   29.6310   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1715   29.2182   -2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3140   27.1048   -6.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3195   25.8649   -6.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1677   30.7031   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2801   30.6375   -5.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0498   26.5643   -5.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040   31.1273   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7 25  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 18 25  1  0  0  0  0
  1 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  CHG  1  21   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CSc4[nH]cc[nH+]4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(C1)CCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
LSDSEIGGIRPPIH-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1425886055

> <Original SMILES>
CCC1=CNC(SC(C)C2=NC3=C(C4=C(CC(C)CC4)S3)C(=O)N2)=N1

> <Molecular Weight (Calculated)>
375.530000000000

> <TPSA (Calculated)>
75.680000305176

> <Complexity (Calculated)>
0.628853321075

> <XLogP (Calculated)>
3.990000000000

> <Chemgauss4>
-18.822362899780

> <Predicted Score>
-12.315606117249

> <QED>
0.670000000000

> <TPSA>
74.430000000000

> <FSP3>
0.500000000000

> <sLogP>
4.248000000000

> <MW>
374.535000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
84

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
68

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
2

> <HBA>
5

> <HAC>
25

> <reaction>
7

> <reagent2>
13267

> <reagent1>
3387012

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z4233962806
  -OEChem-05062620033D

 42 45  0     1  0  0  0  0  0999 V2000
    7.4178   27.2829    3.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556   27.1632    4.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   28.9526    3.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084   29.8542   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1466   28.2501    2.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883   28.6386    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   29.0618    2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385   27.9866    4.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376   29.6677    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230   28.2460    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5005   25.6316    3.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8255   25.1426    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5560   25.8224    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8805   27.4398    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2360   26.0246    2.0125 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1512   24.5443    2.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   30.3232   -0.7882 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2326   28.8672   -0.9630 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772   29.9110    1.1868 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7378   27.2328    0.6583 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.8273   26.3920    4.3606 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6937   25.9117    2.2574 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6746   24.7221    3.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958   27.7988    5.8255 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.2819   26.6296    3.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760   26.4127    4.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   29.6015    3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   30.3314   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6338   24.1022    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5864   25.1523    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369   25.6608   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6598   25.4411    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6174   28.1060    2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6955   27.9075    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5987   24.2371    3.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9401   23.8817    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2230   24.5937    2.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   30.6111    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5124   27.1328    4.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4108   26.2422    5.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2059   26.2187    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9665   26.5687    3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  8  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 17  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 24  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  2  0  0  0  0
 10 20  1  1  0  0  0
 11 15  1  6  0  0  0
 11 21  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 16 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  CHG  1  22   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c3c([nH]2)ncnc3N4CCCC4

> <Bemis Murcko SMILES>
C1CCC(C1)C2CCCC3C2C4CCCCC4C3

> <InChiKey>
FCOKPLMTQPXKHK-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z4233962806

> <Original SMILES>
CNC1(C(N)=O)CCN(C2=NC=NC3=C2C2=CC=C(Br)C=C2N3)C1

> <Molecular Weight (Calculated)>
390.260000000000

> <TPSA (Calculated)>
104.510002136230

> <Complexity (Calculated)>
0.628344893456

> <XLogP (Calculated)>
0.960000000000

> <Chemgauss4>
-18.822147369385

> <Predicted Score>
-12.134028434753

> <QED>
0.631000000000

> <TPSA>
99.930000000000

> <FSP3>
0.312000000000

> <sLogP>
1.527000000000

> <MW>
389.257000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
3

> <Hetero Bemis Murcko ID>
8

> <Bemis Murcko Rank>
3

> <Bemis Murcko ID>
8

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
3

> <HBA>
5

> <HAC>
24

> <reaction>
27

> <reagent2>
17380097

> <reagent1>
26559145

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2447093558
  -OEChem-05062620033D

 54 57  0     1  0  0  0  0  0999 V2000
    5.6283   27.3902    4.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805   28.3834    4.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8401   26.9401    4.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   28.9609    3.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5808   26.5171    2.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1735   28.3649    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966   27.5069    3.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4334   27.3316    2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3058   27.5460    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216   28.4929    2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693   28.2232    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5081   26.6377    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2076   28.4987   -1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1958   25.3637   -5.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4804   26.6113   -4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3188   27.7086   -4.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2370   26.6850   -6.1154 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7616   25.3110   -5.6735 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9352   27.2421   -7.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7672   26.3607    1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4235   28.2924   -2.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2539   27.6527   -0.8241 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1907   27.2157   -3.8273 N   0  3  2  0  0  0  0  0  0  0  0  0
   11.6890   24.3214   -6.7801 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.3380   29.3177   -2.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113   28.9253    1.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6193   25.8440    1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663   26.9593    5.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442   28.7137    4.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   26.1675    4.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385   29.7315    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7463   25.8078    3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0001   29.0756   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9110   25.3068   -5.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3770   24.4761   -4.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0744   26.3475   -3.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0192   27.3788   -4.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7249   28.6808   -5.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3144   27.8885   -4.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1791   26.5650   -6.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1005   24.8930   -4.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9949   27.3792   -7.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4946   28.1994   -7.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8158   26.5461   -8.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5800   25.6324    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5200   26.5692    2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0769   27.2864    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2812   27.9786   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6570   29.2099   -3.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0582   27.0336   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6642   26.4702   -3.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3010   24.5998   -7.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7327   24.2524   -7.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9800   23.3971   -6.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 26  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 25  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 24  1  6  0  0  0
 20 27  1  0  0  0  0
 21 23  1  1  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  CHG  2  23   1  24   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c3ccc(cc3o2)NCC[NH+]4CCCCC4

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
MHSXGFNGDONNHW-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z2447093558

> <Original SMILES>
COC1=CC2=C(C=C1NC(=O)CN1CCC(N)C(C)C1)OC1=CC=CC=C12

> <Molecular Weight (Calculated)>
369.460000000000

> <TPSA (Calculated)>
83.550003051758

> <Complexity (Calculated)>
0.693292319775

> <XLogP (Calculated)>
2.480000000000

> <Chemgauss4>
-18.808601379395

> <QED>
0.740000000000

> <TPSA>
80.730000000000

> <FSP3>
0.381000000000

> <sLogP>
3.202000000000

> <MW>
367.449000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
2

> <Hetero Bemis Murcko ID>
78

> <Bemis Murcko Rank>
4

> <Bemis Murcko ID>
52

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
2

> <HBA>
5

> <HAC>
27

> <reaction>
269982

> <reagent2>
4699

> <reagent1>
2808836

> <lead-like>
True

> <LILLY>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1634941374
  -OEChem-05062620033D

 53 56  0     1  0  0  0  0  0999 V2000
    5.1128   28.2631    3.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450   27.2003    4.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494   28.9064    2.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323   26.7542    3.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7237   28.4661    2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643   27.3914    2.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4228   28.1668   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5360   28.0871    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6099   27.2875   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4660   29.0702   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9207   29.9814   -8.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3783   27.6575   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5782   29.2892   -6.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2725   30.2813   -7.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9688   29.3177   -6.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701   29.9557    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5254   26.0976    2.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072   29.4625   -3.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2211   28.8150   -4.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2381   30.3272   -8.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3975   28.9054    1.0714 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5965   27.1668    1.9889 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5450   28.7682   -1.9828 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   29.9964   -1.4596 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5585   29.5703   -5.6589 N   0  3  2  0  0  0  0  0  0  0  0  0
   10.9204   26.4035    0.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0600   30.1521   -8.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   28.5869    4.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4793   26.7191    5.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   29.7224    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843   25.9326    4.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   28.0295   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875   26.8327   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6023   29.6379   -6.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636   28.2088   -6.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3800   31.3013   -6.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2108   30.0127   -7.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0405   28.2731   -6.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6301   29.4956   -5.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2431   30.9285    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938   29.7937   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   29.9453    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2086   25.1891    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5308   26.3892    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   25.8996    3.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9965   29.4432   -3.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5927   30.5071   -3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1328   28.8485   -4.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5445   27.7814   -4.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5078   30.6401   -9.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789   30.1055   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6039   30.5991   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4842   30.5735   -5.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  2  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 27  2  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  6  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  CHG  2  24   1  25   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)NC(=C3CCN(C3)CC[NH+]4CCNCC4)N2

> <Bemis Murcko SMILES>
C1CCC(CC1)CCC2CCC(C2)C3CC4CCCCC4C3

> <InChiKey>
GUHNUUDBKPOEHG-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1634941374

> <Original SMILES>
CN1C(=C2C(=N)N(CCN3CCNC(=O)C3)CC2=O)N(C)C2=CC=CC=C21

> <Molecular Weight (Calculated)>
370.450000000000

> <TPSA (Calculated)>
85.919998168945

> <Complexity (Calculated)>
0.730111181736

> <XLogP (Calculated)>
-0.780000000000

> <Chemgauss4>
-18.806291580200

> <Predicted Score>
-13.257517814636

> <QED>
0.736000000000

> <TPSA>
82.980000000000

> <FSP3>
0.421000000000

> <sLogP>
0.078000000000

> <MW>
368.441000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
85

> <Bemis Murcko Rank>
3

> <Bemis Murcko ID>
10

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
2

> <HBA>
6

> <HAC>
27

> <reaction>
1070

> <reagent2>
14518

> <reagent1>
3535062

> <lead-like>
True

> <LILLY>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-004482955727
  -OEChem-05062620033D

 54 56  0     1  0  0  0  0  0999 V2000
    9.2348   26.8076    2.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3322   28.0213    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0617   27.0463    3.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1590   28.2599    1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3701   27.2952    1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238   27.7724    2.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389   28.1690   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1632   29.3747   -8.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3022   28.7687   -7.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6351   29.0004   -8.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8273   29.1348   -6.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1635   29.3666   -7.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2803   28.1511   -3.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570   28.9373   -4.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0032   28.6703   -3.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0308   28.6162   -2.5001 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2976   28.7496   -6.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6418   27.0368    0.6541 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7691   28.0257    3.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6421   27.7387   -1.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7879   29.2207   -4.7858 N   0  3  2  0  0  0  0  0  0  0  0  0
   11.8281   26.8122    1.5405 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5753   29.3259   -0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764   27.4892    4.8843 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974   29.3520    3.8091 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659   27.5063    3.0148 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0386   26.2414    3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4288   28.4038   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9644   26.6613    4.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553   28.8268    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8024   29.0241   -9.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   30.4647   -8.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2668   29.1107   -7.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2853   27.6783   -7.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7568   27.9236   -8.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2271   29.5038   -9.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6852   30.1970   -6.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2487   28.5936   -5.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1782   28.9838   -7.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2108   30.4475   -7.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3029   27.0685   -3.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745   28.4140   -2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7881   29.8959   -4.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6425   28.3443   -5.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5677   27.7066   -3.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2181   29.3955   -3.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1812   29.6126   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4087   27.6647   -6.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5543   26.0994    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8932   26.7557   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6722   30.2428   -4.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5530   26.8779    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   27.5142    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2237   25.8866    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  6  0  0  0
 17 21  1  1  0  0  0
 18 22  1  6  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  CHG  2  21   1  22   1
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)CCNC2CC[NH+](C2)C3CCCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCC2CCC(C2)C3CCCCC3

> <InChiKey>
DEJRNEDVWMKMNL-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-004482955727

> <Original SMILES>
NC(C(=O)NC1CCN(C2CCCCC2)C1)C1=CC=C(C(F)(F)F)C=C1

> <Molecular Weight (Calculated)>
371.440000000000

> <TPSA (Calculated)>
61.180000305176

> <Complexity (Calculated)>
0.634235501289

> <XLogP (Calculated)>
3.500000000000

> <Chemgauss4>
-18.804096221924

> <Predicted Score>
-11.985675811768

> <QED>
0.857000000000

> <TPSA>
58.360000000000

> <FSP3>
0.632000000000

> <sLogP>
3.228000000000

> <MW>
369.431000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
86

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
69

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
2

> <HBA>
3

> <HAC>
26

> <reaction>
240690

> <reagent2>
7778355

> <reagent1>
3829099

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z637354412
  -OEChem-05062620033D

 41 45  0     1  0  0  0  0  0999 V2000
    9.7705   29.4237   -3.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3387   26.4322   -5.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0427   27.0209   -3.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5905   27.1655   -6.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5783   27.2190   -4.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247   29.0814    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6933   28.7071    1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3881   28.2135   -3.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353   27.6357    2.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6434   28.2710    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2765   28.4412   -5.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514   30.1585   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4570   29.3198   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6280   28.5665   -2.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154   29.3591    2.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248   26.9813    3.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323   28.4868    3.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494   27.8861    4.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4589   29.5402   -2.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2300   29.3339   -4.5365 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6272   28.3557   -0.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5408   29.0824   -4.4518 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3823   30.2041   -1.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056   30.9392   -0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678   28.0560   -1.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8795   28.7634   -6.9046 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6899   27.0779    1.8947 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6910   25.4235   -5.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028   26.1509   -3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1497   26.8589   -7.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   30.3179    2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776   29.5720    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674   26.0327    3.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3856   26.7530    4.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456   29.0867    3.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329   27.6727    2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   27.3099    5.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   28.7002    4.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8375   30.5563   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1651   30.0196   -4.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3465   30.9219   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  6  0  0  0
  1 20  3  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4 26  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  0  0  0  0
 10 21  1  0  0  0  0
 10 27  1  0  0  0  0
 11 22  1  0  0  0  0
 11 26  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  2  0  0  0  0
 13 19  1  0  0  0  0
 13 21  2  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCc4cc5ccsc5[nH]4)CCCC3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCC(C3)CCC4CC5CCCC5C4

> <InChiKey>
ZQFAWZKEFPSKMQ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z637354412

> <Original SMILES>
N#CC(C(=O)C1=CC2=C(N1)SC=C2)C1=NC2=C(C3=C(CCCC3)S2)C(=O)N1

> <Molecular Weight (Calculated)>
394.470000000000

> <TPSA (Calculated)>
102.400001525879

> <Complexity (Calculated)>
0.743689417839

> <XLogP (Calculated)>
3.120000000000

> <Chemgauss4>
-18.803136825562

> <Predicted Score>
-13.477624893188

> <QED>
0.515000000000

> <TPSA>
102.400000000000

> <FSP3>
0.263000000000

> <sLogP>
3.896000000000

> <MW>
394.481000000000

> <Hydrogen-bond Donors (Calculated)>
2

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
87

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
70

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
2

> <HBA>
6

> <HAC>
27

> <reaction>
276436

> <reagent2>
44810

> <reagent1>
6987

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1176158058
  -OEChem-05062620033D

 60 62  0     1  0  0  0  0  0999 V2000
    9.8506   27.2360    1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783   28.2944    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8773   27.0848    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5051   28.1433   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511   27.8408    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7046   27.5384   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5657   25.7451   -5.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7429   27.7762   -2.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6073   29.3770   -9.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2368   27.6501    4.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845   28.8148    3.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0880   28.6177   -7.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5290   28.4984   -9.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750   27.5548    3.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3107   28.6095    2.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287   28.0570   -7.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6855   27.9182   -9.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5220   26.9828   -9.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1527   26.4990   -7.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0500   27.4365   -3.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   27.9917    2.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7395   24.7518   -6.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7462   27.3851   -1.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9157   26.1210   -4.7113 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.1071   27.1668   -7.9180 N   0  3  1  0  0  0  0  0  0  0  0  0
   10.8390   28.3248   -3.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7970   27.1838   -4.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9957   26.8778    2.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5477   28.7670   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8076   26.6109    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3604   28.4992   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   29.7199   -9.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502   30.2714   -8.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792   27.8176    5.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   26.7304    4.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915   28.8139    3.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0175   29.7657    4.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794   29.2874   -7.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   27.8023   -8.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9448   27.6859  -10.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9300   29.0938  -10.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3360   28.2313    4.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0643   26.5319    4.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091   27.9234    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108   29.5602    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8633   28.8500   -6.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8352   27.4428   -6.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3127   28.7231   -8.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8937   26.1867  -10.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3225   26.5440   -9.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9562   27.5400  -10.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8177   27.2944   -6.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7281   25.8463   -7.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7534   28.2689   -3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013   26.5481   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5244   24.5239   -7.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3096   24.2017   -5.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5960   26.9364   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5790   25.6831   -3.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5068   26.4156   -8.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  2  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 26  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  6  0  0  0
 17 25  1  0  0  0  0
 19 25  1  6  0  0  0
 20 27  1  0  0  0  0
 24 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
M  CHG  2  24   1  25   1
M  END
> <Hetero Bemis Murcko>
c1cc(ccc1NCCO[NH+]=CC[NH+]2CCCCC2)N3CCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCCCC2CCC(CC2)C3CCCC3

> <InChiKey>
IUGGDRNLFVLMTK-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1176158058

> <Original SMILES>
CC1CCCCN1CC(N)=NOCC(=O)NC1=CC=C(N2CCCC2)C=C1

> <Molecular Weight (Calculated)>
375.510000000000

> <TPSA (Calculated)>
86.000000000000

> <Complexity (Calculated)>
0.661288440228

> <XLogP (Calculated)>
3.180000000000

> <Chemgauss4>
-18.803070068359

> <Predicted Score>
-12.314832687378

> <QED>
0.436000000000

> <TPSA>
83.190000000000

> <FSP3>
0.600000000000

> <sLogP>
2.388000000000

> <MW>
373.501000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
88

> <Bemis Murcko Rank>
5

> <Bemis Murcko ID>
20

> <Design Unit ID>
1

> <RotBonds>
7

> <HBD>
2

> <HBA>
5

> <HAC>
27

> <reaction>
34

> <reagent2>
32649

> <reagent1>
242778

> <lead-like>
True

> <BRENK>
True

> <PAINS>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2440689323
  -OEChem-05062620033D

 53 56  0     1  0  0  0  0  0999 V2000
    7.2493   29.1257    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262   28.8229    2.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984   27.7555    2.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3441   28.2944    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   30.1464   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9959   29.2429   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4448   28.1200   -3.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   29.4986    2.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6065   27.1777    4.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943   29.1416    4.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5739   26.1836   -9.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4468   27.2985   -8.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574   27.6305    4.3862 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1132   26.1396   -7.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589   27.2843    5.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8888   29.3939   -2.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4996   28.0506   -2.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8997   26.6718   -5.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1799   26.3340   -6.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2372   28.3203   -0.2581 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9291   30.1351   -1.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9806   26.8750   -4.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3851   25.0881   -6.3940 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0414   30.9253   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6914   29.1561   -4.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4854   27.1531    2.0334 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832   30.5867    2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416   29.1901    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477   26.0821    4.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2695   27.5140    4.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769   29.7009    4.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   29.4673    4.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5215   26.3942   -9.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9985   25.4997   -9.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4568   27.3622   -9.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9790   28.2560   -8.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   27.0905    3.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000   25.4262   -7.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098   27.8052    6.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   26.2111    5.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   27.5855    5.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6770   30.0948   -2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3067   29.8274   -3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0850   27.6917   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7241   27.3053   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5916   25.8659   -5.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4991   27.5793   -5.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   27.1208   -6.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159   30.8196   -1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7116   26.0769   -3.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7191   24.3496   -7.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3963   25.2576   -6.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4620   24.7527   -5.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  2  0  0  0  0
  6 16  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  6  0  0  0
 14 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  6  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCNCCC4CC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCC(C3)CCCCCCC4CC4

> <InChiKey>
CKRRMCJGCVPHQD-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z2440689323

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)NCC(N)C2CC2)=N1

> <Molecular Weight (Calculated)>
375.510000000000

> <TPSA (Calculated)>
102.489997863770

> <Complexity (Calculated)>
0.638951718807

> <XLogP (Calculated)>
1.430000000000

> <Chemgauss4>
-18.800622940063

> <Predicted Score>
-14.533285140991

> <QED>
0.719000000000

> <TPSA>
100.870000000000

> <FSP3>
0.632000000000

> <sLogP>
1.896000000000

> <MW>
374.510000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
89

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
71

> <Design Unit ID>
1

> <RotBonds>
6

> <HBD>
3

> <HBA>
5

> <HAC>
26

> <reaction>
270006

> <reagent2>
31878

> <reagent1>
1421883

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2438235720
  -OEChem-05062620033D

 44 47  0     0  0  0  0  0  0999 V2000
    7.5092   29.0880    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217   28.8027    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2104   27.7374    2.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796   28.2032    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3571   30.1194   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3870   29.1192   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   29.3533    2.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4190   27.3972    3.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251   28.2313    3.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080   26.9501   -6.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8226   25.7459   -4.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3600   28.2694   -5.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2751   27.0645   -4.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0842   25.9921   -6.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1420   28.0862   -4.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3648   29.2352   -2.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5368   28.1895   -0.3595 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3601   30.0621   -1.2660 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5761   24.6934   -6.7858 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4484   30.9427   -0.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5930   27.0554    1.9001 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0256   27.6053   -2.7925 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299   30.2859    3.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   29.5268    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933   26.3308    3.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256   27.7400    4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023   28.6353    4.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   27.5794    3.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1247   26.4989   -5.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4841   27.1591   -7.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7018   25.1357   -5.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1975   25.1945   -4.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805   28.8149   -6.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4733   28.9112   -5.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7448   26.8531   -3.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0821   27.4926   -4.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7729   26.3641   -7.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5858   29.0588   -3.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1757   29.9003   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8619   29.6554   -3.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3311   30.7499   -2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3212   24.1806   -7.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129   24.8457   -7.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2258   24.1142   -6.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 16 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  CHG  1  19   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CSC4CCCCC4)CCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCC2CCC3C4CCCC4CC3C2

> <InChiKey>
QXJJTEUCJWZMDU-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z2438235720

> <Original SMILES>
NC1CCC(SCC2=NC3=C(C4=C(CCC4)S3)C(=O)N2)CC1

> <Molecular Weight (Calculated)>
336.500000000000

> <TPSA (Calculated)>
73.389999389648

> <Complexity (Calculated)>
0.391587197781

> <XLogP (Calculated)>
2.640000000000

> <Chemgauss4>
-18.791860580444

> <Predicted Score>
-13.744174957275

> <QED>
0.904000000000

> <TPSA>
71.770000000000

> <FSP3>
0.625000000000

> <sLogP>
2.976000000000

> <MW>
335.498000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
90

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
72

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
2

> <HBA>
5

> <HAC>
22

> <reaction>
273654

> <reagent2>
8614

> <reagent1>
9734892

> <350/3_lead-like>
True

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z4208952958
  -OEChem-05062620033D

 46 49  0     1  0  0  0  0  0999 V2000
    7.6126   29.0962    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8133   28.7530    1.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036   27.7139    2.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7191   28.2771    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4129   30.1522   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4542   29.2547   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348   29.4540    2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600   27.0648    3.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346   28.5837    3.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3168   28.0575    4.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   28.3914    4.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4762   28.4909   -3.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5422   28.4224   -2.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7186   28.3353   -4.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6545   29.2747   -3.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4047   29.4348   -2.3507 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9281   29.3506   -6.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6583   28.3220   -0.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3934   30.1523   -1.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6304   29.3796   -4.8162 N   0  3  2  0  0  0  0  0  0  0  0  0
    6.4926   30.9625   -0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8216   27.1274    1.9083 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   30.3513    2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296   29.8412    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323   26.2692    3.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210   26.5720    4.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   29.0716    3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237   27.6061    2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3921   27.6979    5.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882   28.9927    4.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   29.2827    5.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360   27.5661    4.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0124   29.4480   -3.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2340   27.7034   -3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1356   27.4058   -2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1111   28.6066   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3873   28.4919   -5.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2429   27.3516   -4.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1499   28.3039   -3.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115   30.0710   -3.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8106   30.4515   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4366   28.3808   -6.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1991   30.1630   -6.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6809   29.4884   -6.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185   30.8502   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0849   30.3007   -4.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  2  0  0  0  0
  6 16  1  6  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 20  1  1  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  CHG  1  20   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)C4CCC[NH2+]C4)CCCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CCC3C4CCCCCC4CC3C2

> <InChiKey>
LSFJZCXMSHSQBR-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z4208952958

> <Original SMILES>
CN1CCCC(C2=NC3=C(C4=C(CCCCC4)S3)C(=O)N2)C1

> <Molecular Weight (Calculated)>
318.460000000000

> <TPSA (Calculated)>
50.189998626709

> <Complexity (Calculated)>
0.554596602917

> <XLogP (Calculated)>
2.890000000000

> <Chemgauss4>
-18.787843704224

> <Predicted Score>
-13.222939491272

> <QED>
0.822000000000

> <TPSA>
48.990000000000

> <FSP3>
0.647000000000

> <sLogP>
3.063000000000

> <MW>
317.458000000000

> <Hydrogen-bond Donors (Calculated)>
2

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
91

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
73

> <Design Unit ID>
1

> <RotBonds>
1

> <HBD>
1

> <HBA>
4

> <HAC>
22

> <reaction>
708

> <reagent2>
3620032

> <reagent1>
15072

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2842540756
  -OEChem-05062620033D

 49 52  0     1  0  0  0  0  0999 V2000
    5.8249   27.6379    4.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373   27.2028    4.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021   28.4103    3.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8270   27.5402    2.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   28.7477    2.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9243   27.9068    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   28.3126    1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9158   28.6611    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2801   28.6553   -1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130   28.8106   -8.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6366   29.6574   -7.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7451   28.0325   -2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7169   28.2339   -1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153   27.4333   -7.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6987   29.1559   -3.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2723   29.5537   -3.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3036   28.4238   -2.0990 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5064   28.6300   -6.5793 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9187   28.2706   -5.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6483   29.8014    0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940   29.7691   -0.9621 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2725   27.5420   -8.2349 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3058   29.3264   -4.2148 N   0  3  2  0  0  0  0  0  0  0  0  0
    8.6883   29.2022   -8.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874   27.3744    5.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220   26.6003    4.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799   28.7478    3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8497   27.1934    2.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922   29.3505    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385   26.9532    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2409   30.3163   -7.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0296   30.2594   -6.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7477   27.9875   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5781   27.0657   -3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7382   27.3726   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0014   29.1093   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3503   27.4598   -8.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5177   26.4728   -6.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9720   30.1147   -3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3732   28.9689   -4.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2953   29.6419   -3.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094   30.5242   -2.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0014   27.4757   -2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5049   29.0148   -6.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3089   27.3187   -4.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8259   28.2382   -5.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805   30.5450   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8232   26.7624   -8.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3325   30.2026   -4.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 20  2  0  0  0  0
  9 17  1  1  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 18 19  1  1  0  0  0
 19 23  1  1  0  0  0
 20 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)c2cc([nH]n2)C3CCC[NH+](C3)CC4CCNC4

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CCC(C2)C3CCCC(C3)CC4CCCC4

> <InChiKey>
SCLAZEAFGDWMMH-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z2842540756

> <Original SMILES>
O=C1CC(CN2CCCC(C3=CC(C4=CC=CC=C4)=NN3)C2)CN1

> <Molecular Weight (Calculated)>
325.430000000000

> <TPSA (Calculated)>
62.219997406006

> <Complexity (Calculated)>
0.600828051567

> <XLogP (Calculated)>
1.590000000000

> <Chemgauss4>
-18.783916473389

> <Predicted Score>
-12.684411048889

> <QED>
0.908000000000

> <TPSA>
61.020000000000

> <FSP3>
0.474000000000

> <sLogP>
2.392000000000

> <MW>
324.428000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
92

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
74

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
2

> <HBA>
3

> <HAC>
24

> <reaction>
2230

> <reagent2>
3707787

> <reagent1>
24387893

> <350/3_lead-like>
True

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-003354655869
  -OEChem-05062620033D

 35 36  0     1  0  0  0  0  0999 V2000
    8.6101   26.7862    2.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8406   27.9139    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405   27.4512    3.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8710   28.5789    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2775   29.5115   -3.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7102   27.0176    1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7709   28.3475    2.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805   28.1732   -3.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7816   27.6374   -4.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0728   28.1014   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7596   26.2981    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333   29.0568    3.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0858   27.0642    0.5601 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7716   28.5599   -5.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4618   29.6889   -4.6148 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3932   27.5295   -1.7858 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1721   26.0715    0.2988 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.7858   29.2744   -0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   28.2902    4.8004 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293   29.3081    3.0048 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1620   25.8229   -4.6327 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2838   26.0900    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9109   28.0992   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   27.2636    4.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976   29.2757    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0239   30.3372   -2.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9243   25.2968    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530   26.1352   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906   30.0072    4.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449   27.5310    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3910   30.5495   -5.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5756   26.5284   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2116   25.3808    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0774   26.5422    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036   25.5833   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  6  0  0  0
 14 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  CHG  1  17   1
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)CCCNc2c[nH]nc2

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCC2CCCC2

> <InChiKey>
JSJIQHUXAYLHLG-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-003354655869

> <Original SMILES>
NC(CC1=CC=C(C(F)F)C=C1)C(=O)NC1=CNN=C1Br

> <Molecular Weight (Calculated)>
360.180000000000

> <TPSA (Calculated)>
85.419998168945

> <Complexity (Calculated)>
0.418546408415

> <XLogP (Calculated)>
2.240000000000

> <Chemgauss4>
-18.782819747925

> <Predicted Score>
-13.267666816711

> <QED>
0.767000000000

> <TPSA>
83.800000000000

> <FSP3>
0.231000000000

> <sLogP>
2.618000000000

> <MW>
359.174000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
93

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
75

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
3

> <HAC>
21

> <reaction>
240690

> <reagent2>
19324352

> <reagent1>
16443887

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2440099092
  -OEChem-05062620033D

 53 56  0     1  0  0  0  0  0999 V2000
    7.5880   29.1519    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336   28.8792    1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036   27.8477    2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7023   28.3354    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3394   30.1304   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3963   29.2260   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5912   28.7820   -3.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692   29.5496    2.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822   27.3080    3.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357   29.2405    3.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1231   25.7580   -5.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6086   26.6519   -4.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3818   27.7875   -5.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4172   27.7434    4.1125 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7563   26.7532   -6.4562 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9806   27.4420    5.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3232   29.3502   -2.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6306   28.6384   -2.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7568   26.1121   -7.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6264   28.3408   -0.4280 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3127   30.0994   -1.3615 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5167   27.7939   -4.3532 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0231   25.4134   -8.4797 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3786   30.8927   -0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3793   29.7282   -3.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8246   27.2436    1.8811 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   30.6353    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474   29.2026    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434   26.2131    3.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5137   27.6858    4.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876   29.8359    4.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061   29.5558    3.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8751   25.0623   -5.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3227   25.1746   -5.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6026   27.0261   -4.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5996   26.1482   -3.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3857   27.4996   -5.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4338   28.7863   -5.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   27.1664    3.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9615   27.2327   -7.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   28.0001    6.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856   26.3772    5.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395   27.7300    5.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5026   30.4184   -2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8166   28.9503   -3.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4923   27.5714   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1089   29.0946   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3688   25.3671   -6.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3951   26.8605   -7.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2105   30.7543   -2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0172   25.3727   -8.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3593   24.4494   -8.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425   25.8931   -9.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  2  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  6  0  0  0
 15 19  1  6  0  0  0
 17 18  1  0  0  0  0
 19 23  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CCCC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
JHZZMWOHGTXSSP-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z2440099092

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)N2CCC(CN)C2)=N1

> <Molecular Weight (Calculated)>
375.510000000000

> <TPSA (Calculated)>
93.699996948242

> <Complexity (Calculated)>
0.642951726913

> <XLogP (Calculated)>
1.020000000000

> <Chemgauss4>
-18.781454086304

> <Predicted Score>
-14.855020523071

> <QED>
0.854000000000

> <TPSA>
92.080000000000

> <FSP3>
0.632000000000

> <sLogP>
1.849000000000

> <MW>
374.510000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
5

> <Hetero Bemis Murcko ID>
13

> <Bemis Murcko Rank>
6

> <Bemis Murcko ID>
1

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
2

> <HBA>
5

> <HAC>
26

> <reaction>
270006

> <reagent2>
31878

> <reagent1>
2051474

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-006860336235
  -OEChem-05062620033D

 54 57  0     0  0  0  0  0  0999 V2000
    5.4943   27.8413    4.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805   28.7799    3.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   27.3499    4.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5605   26.7670    2.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5362   26.8040    1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2711   29.2598    2.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2594   28.4386    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432   27.8186    2.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4178   27.5770    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   27.6259    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005   28.7528    2.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3063   28.3811    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4010   28.3834   -1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6342   28.1327   -2.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1166   26.6827   -7.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5212   25.5634   -6.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1354   27.6534   -6.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3023   24.8352   -5.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9142   26.9287   -6.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757   25.7807   -5.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8344   26.3440   -3.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999   24.9825   -4.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3905   27.6370   -0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7607   26.8157   -3.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7076   24.0941   -6.1028 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.6059   29.1951   -2.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766   29.0763   -2.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450   29.0920    1.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875   27.4860    5.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   29.1442    4.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718   26.6210    4.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919   26.1223    3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4194   26.1773    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   29.9874    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1265   29.0826   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0125   27.2304   -7.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6695   26.2543   -8.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1760   24.8545   -7.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1087   25.9828   -5.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6405   28.1985   -6.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211   28.4049   -7.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8239   24.2570   -6.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6544   24.1036   -5.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2927   27.6662   -5.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3046   26.5481   -7.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580   25.5284   -3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5079   27.1512   -4.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1594   25.6534   -4.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1557   24.3685   -4.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1917   27.0290   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0278   26.1556   -2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7043   23.8703   -6.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2171   23.2026   -6.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9770   24.5255   -6.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 28  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 26  2  0  0  0  0
 14 24  1  0  0  0  0
 14 27  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  CHG  1  25   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c3ccc(cc3o2)NCCNCC4CCCCC4

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
IPYYXBOMCUUPLE-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-006860336235

> <Original SMILES>
NCC1(CNC(=O)C(=O)NC2=CC=C3C(=C2)OC2=CC=CC=C23)CCCCC1

> <Molecular Weight (Calculated)>
380.460000000000

> <TPSA (Calculated)>
98.979995727539

> <Complexity (Calculated)>
0.499418675900

> <XLogP (Calculated)>
3.360000000000

> <Chemgauss4>
-18.776851654053

> <Predicted Score>
-16.159152984619

> <QED>
0.604000000000

> <TPSA>
97.360000000000

> <FSP3>
0.364000000000

> <sLogP>
3.550000000000

> <MW>
379.460000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
94

> <Bemis Murcko Rank>
3

> <Bemis Murcko ID>
18

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
4

> <HAC>
28

> <reaction>
273462

> <reagent2>
700014

> <reagent1>
15303850

> <lead-like>
True

> <NIH>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-004099614315
  -OEChem-05062620033D

 52 54  0     1  0  0  0  0  0999 V2000
    7.5405   29.1225    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7745   28.8450    1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528   27.8295    2.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6710   28.3256    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2891   30.0883   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3760   29.2142   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9866   28.0655   -3.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   29.4955    2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229   27.2902    4.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433   29.1914    3.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473   27.7004    4.2095 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8960   27.4019    5.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7008   27.2160   -7.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3171   29.3464   -2.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9909   28.0123   -2.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8818   25.9761   -7.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5536   26.6140   -5.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8646   26.1961   -6.3466 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6089   28.3403   -0.2760 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2769   30.0676   -1.2415 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5792   26.8295   -4.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1172   24.9287   -6.0967 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3149   30.8329   -0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2242   29.0826   -4.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945   27.2462    2.0301 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517   30.5815    2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857   29.1288    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038   26.1968    4.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4358   27.6856    4.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   29.8036    4.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053   29.4895    4.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   27.1067    3.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953   27.9765    6.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174   26.3407    5.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   27.6719    5.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2250   27.6022   -6.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0436   28.0108   -8.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4394   27.0007   -8.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0660   30.0879   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7579   29.7222   -3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5488   27.7128   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2528   27.2300   -2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3760   25.6260   -8.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5758   25.1809   -7.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2620   25.8512   -4.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1055   27.5497   -5.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1129   26.9368   -6.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1738   30.7146   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3128   26.0473   -3.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512   25.0128   -6.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052   24.7118   -5.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5578   24.1498   -6.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  2  0  0  0  0
  6 14  1  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  6  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  CHG  1  22   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc[nH]1)CCCC3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCCC3

> <InChiKey>
VMHWJXUSUDWOOQ-RRKGBCIJSA-N

> <Type>
S

> <Molecule ID>
PV-004099614315

> <Original SMILES>
CC[C@@H](N)CNC(=O)CCC1=NC2=C(C3=C(CC(C)CC3)S2)C(=O)N1

> <Molecular Weight (Calculated)>
363.500000000000

> <TPSA (Calculated)>
102.489997863770

> <Complexity (Calculated)>
0.588376522064

> <XLogP (Calculated)>
1.560000000000

> <Chemgauss4>
-18.775093078613

> <Predicted Score>
-14.705280303955

> <QED>
0.730000000000

> <TPSA>
100.870000000000

> <FSP3>
0.611000000000

> <sLogP>
1.895000000000

> <MW>
362.499000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
3

> <Hetero Bemis Murcko ID>
9

> <Bemis Murcko Rank>
3

> <Bemis Murcko ID>
9

> <Design Unit ID>
1

> <RotBonds>
6

> <HBD>
3

> <HBA>
5

> <HAC>
25

> <reaction>
240690

> <reagent2>
31878

> <reagent1>
11252219

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z4052232825
  -OEChem-05062620033D

 41 43  0     1  0  0  0  0  0999 V2000
    4.9350   28.7402    3.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213   27.9978    4.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339   29.1007    2.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095   27.6129    4.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2466   29.0759    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348   28.6911    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0579   29.1802   -3.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2389   28.4760   -5.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8223   27.5882    2.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283   28.7219    1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5279   27.9669    2.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3211   27.9487    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2755   28.2893   -2.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5614   27.1760   -4.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2088   28.5347   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1225   26.2086    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6980   27.5380    0.7437 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5805   27.0741   -3.4894 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8334   27.4505   -0.7022 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412   26.0752   -5.6745 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2640   25.6119    0.6525 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.8164   26.2052   -6.9321 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4621   29.6559   -1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1166   24.9574   -5.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   29.0396    3.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   27.7180    5.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011   29.6810    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066   27.0331    4.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496   29.6563   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9158   28.9763   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7983   30.2242   -3.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1436   28.8778   -6.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477   27.0070    3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4574   26.3346    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3141   25.4709    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292   28.3103    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7868   26.2325   -2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   26.5705   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1896   24.5900    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1544   25.8555    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2892   25.9509   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  2  0  0  0  0
 16 17  1  1  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  CHG  3  20   1  21   1  22  -1
M  END
> <Hetero Bemis Murcko>
c1ccc2cc(ccc2c1)CNCc3ccc[nH]3

> <Bemis Murcko SMILES>
C1CCC(C1)CCCC2CCC3CCCCC3C2

> <InChiKey>
MRNIFDCWTDTQEW-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z4052232825

> <Original SMILES>
NCC(NC(=O)C1=CC=C([N+](=O)[O-])N1)C1=CC=C2C=CC=CC2=C1

> <Molecular Weight (Calculated)>
325.340000000000

> <TPSA (Calculated)>
115.669998168945

> <Complexity (Calculated)>
0.500031948090

> <XLogP (Calculated)>
0.650000000000

> <Chemgauss4>
-18.770219802856

> <Predicted Score>
-13.240158081055

> <QED>
0.494000000000

> <TPSA>
114.050000000000

> <FSP3>
0.118000000000

> <sLogP>
2.506000000000

> <MW>
324.340000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
95

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
76

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
4

> <HAC>
24

> <reaction>
240690

> <reagent2>
267767

> <reagent1>
4364796

> <lead-like>
True

> <LILLY>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-002298427514
  -OEChem-05062620033D

 44 47  0     0  0  0  0  0  0999 V2000
    5.3447   29.3249    2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   28.8437    3.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8621   28.8464   -5.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5687   27.7806   -6.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902   28.9019    2.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688   27.9270    4.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3298   28.7349   -4.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7429   26.6032   -5.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2687   27.7961    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8159   26.5293    3.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392   27.9782    2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6035   27.3489    2.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122   27.5131    3.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5039   27.5575   -3.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2105   26.4916   -4.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5501   27.5072    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5271   27.8326   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8034   28.0955   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0766   24.1493   -3.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0539   23.0788   -2.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5332   27.5867    0.3787 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7299   26.6349    4.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072   27.3930    1.5520 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9534   27.4683   -2.3747 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3981   25.3017   -3.5260 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   28.8576   -2.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6446   23.9600   -5.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626   30.0367    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   29.1859    4.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7266   29.7631   -6.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9832   27.8676   -7.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   29.2866    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782   27.5531    5.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7811   29.5727   -3.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   25.7796   -5.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942   27.9572   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6401   25.8796    3.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1743   22.4429   -3.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0096   23.5408   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9600   22.4692   -2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6181   26.1397    5.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4718   27.1854    2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   26.8678   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9901   25.2654   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 24  1  0  0  0  0
 18 26  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 19 27  2  0  0  0  0
 21 23  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)NCc2cc([nH]n2)c3c[nH]c4c3cccc4

> <Bemis Murcko SMILES>
C1CCC(CC1)CCC2CCC(C2)C3CCC4C3CCCC4

> <InChiKey>
DBGOOKFMZAKDCV-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-002298427514

> <Original SMILES>
CC(=O)NC1=CC=CC=C1NC(=O)C1=NNC(C2=CNC3=CC=CC=C23)=C1

> <Molecular Weight (Calculated)>
359.380000000000

> <TPSA (Calculated)>
102.669998168945

> <Complexity (Calculated)>
0.481288433075

> <XLogP (Calculated)>
2.590000000000

> <Chemgauss4>
-18.766052246094

> <Predicted Score>
-14.425102233887

> <QED>
0.446000000000

> <TPSA>
102.670000000000

> <FSP3>
0.050000000000

> <sLogP>
3.769000000000

> <MW>
359.389000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
96

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
77

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
4

> <HBA>
3

> <HAC>
27

> <reaction>
22

> <reagent2>
3979201

> <reagent1>
63132

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-006877817219
  -OEChem-05062620033D

 44 47  0     0  0  0  0  0  0999 V2000
    5.3608   28.5794    2.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   27.8032    3.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4550   28.6048    1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278   27.0460    4.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379   27.1587    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5622   25.2467   -4.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5969   27.8493    2.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9023   27.0347    1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935   26.6030   -4.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6241   27.0683    3.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7970   27.7986    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5836   28.0060   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4548   26.8256   -5.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9208   26.2285    2.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3392   28.3831   -1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7567   29.1872   -6.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6572   28.5444   -5.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5345   27.5825   -3.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7799   28.0267   -6.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0959   24.6497   -5.9413 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4266   25.6355   -6.5629 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662   26.2924    3.5524 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7478   27.3638   -2.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8918   25.5423    3.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6561   29.5812   -1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0118   28.6466   -0.2328 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   29.1677    2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   27.7887    4.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877   29.2213    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437   26.4445    5.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8936   26.6508    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1503   24.6665   -4.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3126   29.4875   -5.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2371   30.0730   -7.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4854   28.8746   -7.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0689   28.7875   -4.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8645   27.8018   -5.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1938   29.4523   -5.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5921   27.5022   -3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3617   28.6119   -4.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2759   27.8072   -7.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9733   25.4242   -7.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7421   25.7444    4.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290   26.4021   -2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 22  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  2  0  0  0  0
 15 23  1  0  0  0  0
 15 25  2  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1c2cc(sc2c3ccccc3[nH]1)CNCc4c[nH]nc4

> <Bemis Murcko SMILES>
C1CCC(C1)CCCC2CC3CCC4CCCCC4C3C2

> <InChiKey>
JNWUUBVSBUVZMQ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-006877817219

> <Original SMILES>
CC(C)C1=C(CNC(=O)C2=CC3=C(S2)C2=CC=CC=C2NC3=O)C=NN1

> <Molecular Weight (Calculated)>
366.440000000000

> <TPSA (Calculated)>
90.639999389648

> <Complexity (Calculated)>
0.482455462217

> <XLogP (Calculated)>
3.010000000000

> <Chemgauss4>
-18.765129089355

> <Predicted Score>
-14.428777694702

> <QED>
0.516000000000

> <TPSA>
90.640000000000

> <FSP3>
0.211000000000

> <sLogP>
3.519000000000

> <MW>
366.446000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
97

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
78

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
4

> <HAC>
26

> <reaction>
22

> <reagent2>
26040242

> <reagent1>
26740139

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2438235336
  -OEChem-05062620033D

 47 50  0     0  0  0  0  0  0999 V2000
    7.3088   29.1124    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356   28.7505    2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390   27.7201    2.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471   28.3329    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620   30.1503   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1526   29.3444   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2567   29.3779    2.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994   27.0886    4.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   28.5165    3.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   27.9807    4.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7716   27.3875   -5.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7931   26.3217   -4.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1256   28.7279   -5.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1476   27.6614   -4.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0182   26.5302   -6.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9388   28.5858   -3.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1013   29.5578   -2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3884   28.4156   -0.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515   30.1953   -1.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6083   25.2038   -6.6756 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0932   30.9019   -0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815   27.1839    2.0781 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8847   27.9933   -2.6230 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894   30.3593    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775   29.5418    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601   26.1166    3.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3973   26.9092    4.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   29.1078    4.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   27.6696    3.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786   27.4116    5.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   28.8275    5.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0359   26.8645   -5.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3180   27.5785   -6.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7153   25.7877   -5.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2245   25.7100   -4.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6895   29.3340   -6.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1929   29.2933   -5.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6470   27.4717   -3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9084   28.1637   -4.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6636   26.9693   -6.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3073   29.5860   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8606   30.2809   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5538   29.9510   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9635   30.8869   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8599   24.4599   -6.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719   25.0178   -7.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5968   25.1739   -6.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
M  CHG  1  20   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CSC4CCCCC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
OQVLLTCWTNYSAI-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z2438235336

> <Original SMILES>
NC1CCC(SCC2=NC3=C(C4=C(CCCC4)S3)C(=O)N2)CC1

> <Molecular Weight (Calculated)>
350.520000000000

> <TPSA (Calculated)>
73.389999389648

> <Complexity (Calculated)>
0.405299723148

> <XLogP (Calculated)>
3.140000000000

> <Chemgauss4>
-18.752521514893

> <Predicted Score>
-13.724906921387

> <QED>
0.891000000000

> <TPSA>
71.770000000000

> <FSP3>
0.647000000000

> <sLogP>
3.367000000000

> <MW>
349.525000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
98

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
79

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
2

> <HBA>
5

> <HAC>
23

> <reaction>
273654

> <reagent2>
5631

> <reagent1>
9734892

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z3795599603
  -OEChem-05062620033D

 46 49  0     1  0  0  0  0  0999 V2000
    4.8114   28.3059    4.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307   29.1199    2.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595   27.3487    4.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981   28.9766    2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9269   27.2054    3.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5286   27.4389    2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7138   27.2855    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3380   28.1638    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5208   28.0166   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1462   28.0194    2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578   27.8711    1.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8577   28.2172   -1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6791   27.5818    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892   27.9064   -1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9878   27.9504   -3.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3049   26.9866   -6.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6400   26.3266   -5.8495 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3737   25.5201   -5.7398 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9391   28.6775   -2.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4370   26.6369   -4.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759   27.5240   -0.6217 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5866   26.7499   -3.4654 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0805   24.5668   -6.8167 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1728   29.0236   -3.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   28.4188    4.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934   29.8663    2.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901   26.7155    5.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545   29.6189    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6572   26.4554    3.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   27.2128    3.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6246   26.9489    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242   28.5003   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9263   27.6553   -5.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0509   27.2818   -7.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2739   26.1788   -6.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423   25.2165   -4.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455   29.7761   -2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2127   28.2670   -3.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005   28.3588   -2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1675   25.8315   -4.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9682   27.5884   -4.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284   27.2396   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4665   25.9167   -2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923   24.4295   -7.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2979   24.8866   -7.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8217   23.6394   -6.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 10  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 20 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  6  0  0  0
 18 36  1  6  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)c2ccc3c(c2)cc([nH]3)CNCC4CC4

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CCC3CC(CC3C2)CCCC4CC4

> <InChiKey>
PKEICBWNDGAXAZ-DOTOQJQBSA-N,PKEICBWNDGAXAZ-WBVHZDCISA-N

> <Type>
S

> <Molecule ID>
Z3795599603

> <Original SMILES>
CC1=C(C(=O)NC[C@@H]2C[C@H]2N)NC2=CC=C(C3=CC=CC=C3)C=C12 |&1:7,9|

> <Molecular Weight (Calculated)>
320.410000000000

> <TPSA (Calculated)>
72.529998779297

> <Complexity (Calculated)>
0.583603262901

> <XLogP (Calculated)>
2.940000000000

> <Chemgauss4>
-18.751386642456

> <Predicted Score>
-15.327564239502

> <QED>
0.691000000000

> <TPSA>
70.910000000000

> <FSP3>
0.250000000000

> <sLogP>
3.220000000000

> <MW>
319.408000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
99

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
80

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
2

> <HAC>
24

> <reaction>
240690

> <reagent2>
9308244

> <reagent1>
25877850

> <lead-like>
True

> <PAINS>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z3395064064
  -OEChem-05062620033D

 46 50  0     1  0  0  0  0  0999 V2000
    4.7673   28.3452    4.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179   27.6742    4.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535   28.7423    2.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859   27.3754    4.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3043   22.5115    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9808   28.6740    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   22.9839   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1467   27.8364   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3224   28.4519    2.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5656   27.5900    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   27.7823    3.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2732   28.1375    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2391   28.1327    1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4896   23.6004    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9555   23.4797    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   24.7765    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8759   25.1884    2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2077   23.7825    1.7480 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1883   26.8915    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1828   24.2724   -0.4065 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0463   28.6902   -0.9958 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2039   28.4913   -1.6488 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0547   24.6189    0.2365 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2006   25.8654    1.0814 N   0  3  2  0  0  0  0  0  0  0  0  0
    8.4069   27.5895    2.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2736   22.8964    2.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893   28.5626    4.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   27.3775    5.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045   29.2626    2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7273   26.8545    5.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1766   21.5200    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   29.1702    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1792   22.4429   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1236   27.6103   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1009   23.1830    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1462   22.6769    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1631   24.8551   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5806   24.9390    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1893   25.1847    3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7618   25.7872    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7022   27.6016    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4320   26.3714    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2826   28.8293   -2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7263   25.5725    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9345   26.3516    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4532   23.0192    3.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 20  2  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 26  1  1  0  0  0
 19 24  1  1  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  CHG  1  24   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)cc(o2)c3c(c[nH]n3)C[NH+]4CCC(C4)c5ccn[nH]5

> <Bemis Murcko SMILES>
C1CCC(C1)C2CCC(C2)CC3CCCC3C4CC5CCCCC5C4

> <InChiKey>
FTZTWMMHRXCSRT-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z3395064064

> <Original SMILES>
OC1(C2=CC=NN2)CCN(CC2=CNN=C2C2=CC3=CC=CC=C3O2)C1

> <Molecular Weight (Calculated)>
350.390000000000

> <TPSA (Calculated)>
95.169998168945

> <Complexity (Calculated)>
0.666817426682

> <XLogP (Calculated)>
1.880000000000

> <Chemgauss4>
-18.751110076904

> <Predicted Score>
-11.812484741211

> <QED>
0.527000000000

> <TPSA>
93.970000000000

> <FSP3>
0.263000000000

> <sLogP>
2.639000000000

> <MW>
349.394000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
100

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
81

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
5

> <HAC>
26

> <reaction>
270004

> <reagent2>
2016329

> <reagent1>
3633194

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-006800314958
  -OEChem-05062620033D

 52 55  0     1  0  0  0  0  0999 V2000
    6.2377   29.2217    1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192   29.5898    2.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842   27.8764    4.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1210   27.5039    3.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0996   28.7248   -1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1639   28.1838    2.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   28.9202    4.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7249   28.5434   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4673   28.5864   -1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3648   28.5769   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272   26.3410    3.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3175   28.9810   -3.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3840   28.7054   -3.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2426   29.4461   -4.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8257   26.5132    1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616   26.3394    2.8088 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5778   28.6394   -4.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2837   27.1708   -4.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324   29.2518   -5.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593   25.0495    2.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7740   28.3136    0.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8234   28.3467   -0.6242 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077   27.7842    1.1333 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154   24.9684    4.3926 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.5713   29.3181   -0.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   29.2661    5.0929 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   29.7582    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139   30.3938    2.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470   27.3462    5.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446   26.3835    4.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526   25.4157    3.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7970   28.0627   -3.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   29.7438   -2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9015   29.6704   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1517   27.9232   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872   29.4035   -5.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887   30.5046   -4.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181   26.4613    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1559   25.7033    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9121   27.1813    3.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   27.1445   -5.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7021   26.7164   -3.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2218   26.6415   -4.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8789   29.2094   -6.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538   28.6876   -5.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6583   30.2839   -5.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9422   25.0442    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4397   24.1770    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7509   28.2005   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1811   25.7708    4.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5419   24.9583    4.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1699   24.1144    4.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  2  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  CHG  1  24   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)CCCN2Cc3c4c([nH]n3)CCCC4

> <Bemis Murcko SMILES>
C1CCC2C(C1)CCCC2CC3CCC4C3CCCC4

> <InChiKey>
FLWUXRJTUKYLOA-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-006800314958

> <Original SMILES>
CC1(C)CCC2=C(C1)NN=C2C(=O)N1CC(CN)CC2=CC(F)=CC=C21

> <Molecular Weight (Calculated)>
357.450000000000

> <TPSA (Calculated)>
76.629997253418

> <Complexity (Calculated)>
0.604202926159

> <XLogP (Calculated)>
2.560000000000

> <Chemgauss4>
-18.749256134033

> <QED>
0.869000000000

> <TPSA>
75.010000000000

> <FSP3>
0.500000000000

> <sLogP>
2.842000000000

> <MW>
356.445000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
101

> <Bemis Murcko Rank>
3

> <Bemis Murcko ID>
40

> <Design Unit ID>
1

> <RotBonds>
2

> <HBD>
2

> <HBA>
3

> <HAC>
26

> <reaction>
240690

> <reagent2>
3646799

> <reagent1>
11869145

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z3550588386
  -OEChem-05062620033D

 53 55  0     1  0  0  0  0  0999 V2000
    5.5626   28.6006    2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856   28.2549    3.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032   28.1947    1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392   27.4934    4.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6701   27.4292    2.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4688   27.0988    3.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115   26.8403    1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2213   28.1275   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7362   29.1061   -8.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9293   29.1190   -7.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5429   29.8397   -7.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5614   28.5786   -5.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   29.2972   -6.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7646   30.1675   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6325   26.8742    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0377   29.6040   -2.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   28.9521   -3.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7926   27.8781    0.5008 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4603   26.1908    2.9034 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5665   26.3640    3.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6964   29.2534   -1.5836 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3959   29.3645   -5.3309 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9467   27.3080    1.2683 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0100   27.3478   -1.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058   29.1944    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906   28.5822    4.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283   28.4702    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028   27.2239    5.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0149   29.5702   -9.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4547   28.0687   -8.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411   28.5174   -7.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3115   30.1428   -7.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7685   30.9109   -7.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   29.7441   -8.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2620   27.5278   -5.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3951   28.6994   -5.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020   29.9062   -5.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8629   28.2528   -6.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3279   30.9644   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0974   30.6127   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1664   29.6138   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9949   25.8600    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9183   27.0872   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0679   29.2908   -3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9884   30.6934   -3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391   29.2772   -3.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178   27.8596   -3.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5681   28.8206    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7661   25.9520    4.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6885   30.3522   -5.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6550   26.4694    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2920   27.9916    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7053   27.0622    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 22  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  CHG  2  22   1  23   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c(n[nH]2)CCCNCC[NH+]3CCCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCCC2CCC3C2CCCC3

> <InChiKey>
RKIZLJIIKOQZRO-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z3550588386

> <Original SMILES>
CN(CCN1CCCCC1)C(=O)C(N)CC1=NNC2=CC=CC=C12

> <Molecular Weight (Calculated)>
331.460000000000

> <TPSA (Calculated)>
81.069999694824

> <Complexity (Calculated)>
0.476420640945

> <XLogP (Calculated)>
1.130000000000

> <Chemgauss4>
-18.747407913208

> <Predicted Score>
-13.441766738892

> <QED>
0.839000000000

> <TPSA>
78.250000000000

> <FSP3>
0.556000000000

> <sLogP>
1.377000000000

> <MW>
329.448000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
102

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
82

> <Design Unit ID>
1

> <RotBonds>
6

> <HBD>
2

> <HBA>
4

> <HAC>
24

> <reaction>
240690

> <reagent2>
11330463

> <reagent1>
17402193

> <350/3_lead-like>
True

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2781985227
  -OEChem-05062620033D

 54 57  0     1  0  0  0  0  0999 V2000
    7.6259   28.9929    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309   28.6943    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153   27.5800    2.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6844   28.1111    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4652   30.0541   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735   29.0766   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6832   28.5623   -3.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045   29.4191    2.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344   26.9892    3.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061   29.0204    3.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2591   26.1393   -5.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7956   26.3040   -5.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5843   26.5678   -4.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2989   27.5018    4.2032 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5007   25.6747   -6.3971 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5925   27.6877   -5.2416 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2719   26.7197    3.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2554   28.7662   -6.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4346   29.2171   -2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6885   28.4057   -1.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6265   28.1197   -0.2434 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4534   30.0225   -1.0757 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5854   27.6448   -4.1626 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   30.8797   -0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5181   29.4690   -3.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3485   25.9863   -7.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   26.9285    1.9728 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036   30.4972    2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   29.2185    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296   25.8936    3.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626   27.2289    4.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429   29.5703    4.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723   29.3588    4.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5181   25.3280   -5.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7975   26.9857   -6.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2186   25.6377   -5.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5259   26.3772   -6.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6853   26.9326   -3.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9340   25.6966   -3.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589   27.3351    5.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5774   24.5774   -6.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5615   27.9680   -4.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4706   26.8557    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684   27.0783    3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   25.6598    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956   28.5437   -6.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0254   28.7899   -7.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2040   29.7365   -5.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6850   30.2788   -2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9265   28.9087   -3.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4784   27.3388   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1745   28.7718   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4270   30.7287   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5572   25.5152   -8.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  2  0  0  0  0
  6 19  1  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  1  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 19 20  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  6  0  0  0
 16 42  1  6  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CCCCC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
IPGHCBUCEWYMBQ-SPOOISQMSA-N,IPGHCBUCEWYMBQ-VFRRUGBOSA-N

> <Type>
S

> <Molecule ID>
Z2781985227

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)N2CC[C@@H](O)C[C@H]2C)=N1 |&1:21,24|

> <Molecular Weight (Calculated)>
389.510000000000

> <TPSA (Calculated)>
86.289993286133

> <Complexity (Calculated)>
0.712863624096

> <XLogP (Calculated)>
1.720000000000

> <Chemgauss4>
-18.743064880371

> <Predicted Score>
-13.401375770569

> <QED>
0.844000000000

> <TPSA>
86.290000000000

> <FSP3>
0.650000000000

> <sLogP>
2.414000000000

> <MW>
389.521000000000

> <Hydrogen-bond Donors (Calculated)>
2

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
3

> <Hetero Bemis Murcko ID>
65

> <Bemis Murcko Rank>
5

> <Bemis Murcko ID>
52

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
2

> <HBA>
5

> <HAC>
27

> <reaction>
22

> <reagent2>
31878

> <reagent1>
23029821

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-003553132596
  -OEChem-05062620033D

 42 45  0     0  0  0  0  0  0999 V2000
    7.6700   28.8098    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4289   26.8191    2.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905   28.7861    2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   26.7955    3.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5294   28.1058   -6.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0173   28.3511   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073   28.4112   -7.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7833   29.9939   -8.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6392   27.8263    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802   27.7790    3.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8565   27.8508    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459   28.1494   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6905   28.8339   -6.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8366   27.9981   -3.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8912   27.6975   -4.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7134   27.5795   -5.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1687   28.4543   -1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6003   29.3529   -8.6573 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8527   29.7888   -7.9200 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9922   27.3674    1.4336 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8793   27.5630    0.4432 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7518   28.5542   -6.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9171   27.5200   -3.0023 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8248   27.7482    4.0974 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8181   29.6022    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1749   26.0453    2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   29.5589    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988   26.0039    4.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4137   27.3417   -6.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2764   28.7968   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5566   27.8909   -7.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8858   30.7555   -9.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6228   29.0707   -3.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9066   27.4341   -3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6263   26.8894   -4.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4119   28.6625   -4.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5269   26.5690   -5.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9589   29.4608   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2397   28.3978   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8369   27.2706    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6051   29.1072   -6.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8027   26.5409   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 20  2  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)c2cc([nH]n2)C[NH+]3CC(C3)Nc4ccncn4

> <Bemis Murcko SMILES>
C1CCC(CC1)CC2CC(C2)CC3CCC(C3)C4CCCCC4

> <InChiKey>
PGZWRBBIYJEYJW-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-003553132596

> <Original SMILES>
ClC1=CC=C(C2=NNC(CN3CC(NC4=CC=NC=N4)C3)=C2)C=C1

> <Molecular Weight (Calculated)>
341.820000000000

> <TPSA (Calculated)>
70.930007934570

> <Complexity (Calculated)>
0.396542012691

> <XLogP (Calculated)>
1.760000000000

> <Chemgauss4>
-18.741651535034

> <Predicted Score>
-12.805575370789

> <QED>
0.747000000000

> <TPSA>
69.730000000000

> <FSP3>
0.235000000000

> <sLogP>
2.816000000000

> <MW>
340.818000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
103

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
83

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
2

> <HBA>
5

> <HAC>
24

> <reaction>
270004

> <reagent2>
4780667

> <reagent1>
22246634

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-006792509282
  -OEChem-05062620033D

 55 57  0     1  0  0  0  0  0999 V2000
    6.6233   28.6507    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6484   27.9583    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402   27.7391    3.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692   28.5411    2.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194   27.1563    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653   27.0467    2.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9405   28.2023   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5720   29.2809   -5.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8472   27.5421   -6.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8454   27.5931   -4.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0934   28.9785   -3.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5836   28.4177   -6.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9656   26.7478   -7.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4316   28.4188   -2.9885 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4143   28.4358   -5.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731   29.2813    3.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1100   29.6737   -5.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   26.4253    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   27.1912    0.5646 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3486   27.6493   -1.7811 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3617   29.4076   -4.8402 N   0  3  1  0  0  0  0  0  0  0  0  0
   12.0599   26.2241    0.4095 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.6173   29.3783   -0.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9465   27.6343   -7.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4233   26.0629    3.7637 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9504   29.2738    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7593   28.0514   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140   27.6579    4.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0835   29.8395   -5.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1618   30.0136   -6.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3868   28.1618   -7.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0811   26.8585   -6.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180   27.3778   -4.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3148   26.6317   -4.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019   28.2207   -3.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7792   29.8563   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3172   29.0616   -7.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1390   27.7570   -6.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4435   26.0449   -6.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5563   26.1642   -8.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480   29.2298   -2.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655   28.6668    3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584   29.5525    4.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   30.2175    2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5783   28.7269   -5.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145   30.3947   -5.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   30.0777   -6.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2434   26.1571   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8034   25.4661    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1443   27.7237    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5978   26.6606   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8267   30.3225   -4.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7116   25.3160    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5439   26.0909    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7365   26.5670   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6 25  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 24  1  0  0  0  0
 13 24  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 17 21  1  6  0  0  0
 18 19  1  0  0  0  0
 19 22  1  1  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
M  CHG  2  21   1  22   1
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)CCCNC2CC3(CCOCC3)[NH2+]C2

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCC2CCC3(C2)CCCCC3

> <InChiKey>
FBFFBBGSFGHZAB-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-006792509282

> <Original SMILES>
CC1=CC=C(CC(N)C(=O)NC2CN(C)C3(CCOCC3)C2)C(Cl)=C1

> <Molecular Weight (Calculated)>
367.910000000000

> <TPSA (Calculated)>
70.410003662109

> <Complexity (Calculated)>
0.632892310619

> <XLogP (Calculated)>
1.850000000000

> <Chemgauss4>
-18.740257263184

> <Predicted Score>
-11.978479385376

> <QED>
0.855000000000

> <TPSA>
67.590000000000

> <FSP3>
0.632000000000

> <sLogP>
1.888000000000

> <MW>
365.905000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
104

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
84

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
2

> <HBA>
4

> <HAC>
25

> <reaction>
240690

> <reagent2>
18639126

> <reagent1>
26303342

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1192220489
  -OEChem-05062620033D

 64 66  0     1  0  0  0  0  0999 V2000
    8.0947   28.5554    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1714   28.3568   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1499   27.1318    2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2267   26.9331    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0839   27.9430    1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2374   27.5456   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7134   26.0032   -5.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4753   27.8979   -2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089   29.1203    3.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213   27.8086    4.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218   28.9729    2.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8713   27.5561    3.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4690   28.2493   -8.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2136   28.6223   -6.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519   28.7474   -9.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0321   29.1499   -7.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3557   26.0603    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4059   30.3400   -6.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393   28.0919   -7.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1495   27.0449   -6.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7759   27.4590   -2.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973   28.1441    2.5043 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1143   24.9335   -6.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3212   27.3579   -0.9867 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596   26.2209   -4.6152 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.0070   27.6275   -7.6329 N   0  3  2  0  0  0  0  0  0  0  0  0
   10.7043   28.6373   -2.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4984   29.6729   -8.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6014   27.4061   -4.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691   29.1899    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1688   28.8403   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1423   26.6538    2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342   29.2852    3.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306   29.9599    4.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909   27.8676    5.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   27.0103    3.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891   28.4533    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012   29.9512    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   28.0652    4.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1064   26.4832    3.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0065   27.4845   -9.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1453   29.0710   -8.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9085   29.4280   -6.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8779   28.1146   -5.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5785   29.2760  -10.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6138   27.9228  -10.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1676   25.0205    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039   26.3828    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4841   26.1023    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681   30.7229   -7.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503   31.1214   -6.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   30.0147   -5.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341   28.5211   -8.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542   27.7695   -6.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3611   27.2411   -8.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6307   27.8830   -6.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8571   26.6477   -7.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5733   28.1667   -2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0684   26.4693   -2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9656   24.8401   -7.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7960   24.1880   -5.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0748   26.7579   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075   25.5822   -3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3884   26.8402   -7.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6 24  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  2  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 20 26  1  1  0  0  0
 21 29  1  0  0  0  0
 25 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
M  CHG  2  25   1  26   1
M  END
> <Hetero Bemis Murcko>
c1cc(ccc1NCCO[NH+]=CC[NH+]2CCOCC2)N3CCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCCCC2CCC(CC2)C3CCCC3

> <InChiKey>
PPWXCOMIIJXLDV-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1192220489

> <Original SMILES>
CC1=CC(N2CCCC2)=CC=C1NC(=O)CON=C(N)CN1CCOC(C)(C)C1

> <Molecular Weight (Calculated)>
405.530000000000

> <TPSA (Calculated)>
95.229995727539

> <Complexity (Calculated)>
0.696905910969

> <XLogP (Calculated)>
2.120000000000

> <Chemgauss4>
-18.740087509155

> <Predicted Score>
-11.866730690002

> <QED>
0.411000000000

> <TPSA>
92.420000000000

> <FSP3>
0.619000000000

> <sLogP>
1.933000000000

> <MW>
403.527000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
2

> <Hetero Bemis Murcko ID>
24

> <Bemis Murcko Rank>
6

> <Bemis Murcko ID>
20

> <Design Unit ID>
1

> <RotBonds>
7

> <HBD>
2

> <HBA>
6

> <HAC>
29

> <reaction>
34

> <reagent2>
36412

> <reagent1>
2809031

> <PPI_modulators>
True

> <lead-like>
True

> <BRENK>
True

> <PAINS>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2440982775
  -OEChem-05062620033D

 56 59  0     1  0  0  0  0  0999 V2000
    7.4770   28.9489    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   28.7253    1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768   27.7551    2.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5951   28.1296    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093   29.8872   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170   28.9271   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7463   28.3952   -3.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616   29.4306    2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605   27.2651    3.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   28.7006    3.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8062   25.4031   -5.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2047   27.1556   -6.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8187   26.2224   -3.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7834   27.3084   -5.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834   28.2529    4.4005 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9174   26.3060   -6.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   27.6253    5.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6729   27.1871   -6.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4235   28.9976   -2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7080   28.3041   -1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830   28.0871   -0.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3434   29.8049   -1.3714 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479   27.3578   -3.9783 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9838   25.4212   -7.6700 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3653   30.6646   -0.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5195   29.3554   -3.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6344   27.1104    2.0325 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   30.4445    2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280   29.5254    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   26.2811    3.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3246   27.1368    4.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   29.3614    3.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759   27.8213    2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6495   24.7050   -5.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8925   24.8035   -5.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0191   28.1551   -6.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9776   26.6924   -7.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8169   26.6359   -3.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0427   25.5494   -3.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4847   26.4827   -4.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3708   28.2357   -4.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   29.1439    4.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515   26.7370    5.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   28.3390    5.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3186   27.3448    6.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7911   27.8092   -7.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493   27.8206   -5.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7954   26.5567   -6.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6142   30.0584   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9800   28.5549   -3.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5549   27.2475   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1262   28.8019   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3109   30.4193   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8328   25.9716   -8.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2661   24.6990   -7.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8984   24.9740   -7.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  2  0  0  0  0
  6 19  1  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 19 20  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  CHG  1  24   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CCCCC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
KVIZDBDDMSUSKO-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z2440982775

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)N2CCC(C)(N)CC2)=N1

> <Molecular Weight (Calculated)>
389.530000000000

> <TPSA (Calculated)>
93.699996948242

> <Complexity (Calculated)>
0.616210281849

> <XLogP (Calculated)>
1.680000000000

> <Chemgauss4>
-18.739936828613

> <Predicted Score>
-14.788662910461

> <QED>
0.844000000000

> <TPSA>
92.080000000000

> <FSP3>
0.650000000000

> <sLogP>
2.382000000000

> <MW>
388.537000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
4

> <Hetero Bemis Murcko ID>
65

> <Bemis Murcko Rank>
6

> <Bemis Murcko ID>
52

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
2

> <HBA>
5

> <HAC>
27

> <reaction>
270006

> <reagent2>
31878

> <reagent1>
8170699

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1504156462
  -OEChem-05062620033D

 61 64  0     1  0  0  0  0  0999 V2000
    4.7374   28.7862    3.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757   27.7111    4.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2850   29.3664    2.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777   27.1893    3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737   28.8513    2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193   27.7642    2.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3093   28.3439   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516   28.3417    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4575   27.4061   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4781   29.2018   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3283   27.6950   -1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7004   27.6191   -7.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2343   27.8454   -7.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044   27.8963   -6.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9953   29.2321   -6.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3800   29.2767   -5.8339 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3830   30.3299   -6.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8315   30.2602    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1461   26.3576    2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9053   30.4205   -6.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0702   29.4558   -3.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4378   28.7989   -4.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470   29.2171    0.9627 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2922   27.4584    2.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5893   28.8238   -1.8530 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207   30.1620   -1.5139 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9004   29.4952   -5.5481 N   0  3  2  0  0  0  0  0  0  0  0  0
   10.6690   26.5371    0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027   29.1695    4.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246   27.2801    5.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801   30.1928    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565   26.3592    4.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3219   28.0286   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3468   26.8456   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8439   26.5831   -7.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9871   28.2666   -8.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6153   27.7050   -8.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9097   27.0879   -6.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4332   27.1161   -5.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6570   27.7895   -6.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2168   29.9957   -7.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598   29.3548   -6.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8796   29.3240   -4.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8858   30.3583   -5.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7504   31.1718   -7.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6544   29.3917   -7.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263   31.2266    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   30.0462   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328   30.3029    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230   25.4464    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   26.5896    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0809   26.1977    3.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4035   30.3923   -7.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6561   31.3725   -6.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1623   29.3818   -3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8019   30.5166   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3479   28.8868   -4.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7201   27.7465   -4.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171   30.3300   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   30.7319   -2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8089   30.5343   -5.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  1  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  1  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
M  CHG  2  26   1  27   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)NC(=C3CCN(C3)CC[NH+]4CCCCC4)N2

> <Bemis Murcko SMILES>
C1CCC(CC1)CCC2CCC(C2)C3CC4CCCCC4C3

> <InChiKey>
SGCOLIUDJNSDLB-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1504156462

> <Original SMILES>
CCC1CCCCN1CCN1CC(=O)C(=C2N(C)C3=CC=CC=C3N2C)C1=N

> <Molecular Weight (Calculated)>
383.530000000000

> <TPSA (Calculated)>
56.819999694824

> <Complexity (Calculated)>
0.797808825970

> <XLogP (Calculated)>
2.610000000000

> <Chemgauss4>
-18.737409591675

> <Predicted Score>
-12.418104171753

> <QED>
0.813000000000

> <TPSA>
53.880000000000

> <FSP3>
0.545000000000

> <sLogP>
2.911000000000

> <MW>
381.524000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
2

> <Hetero Bemis Murcko ID>
10

> <Bemis Murcko Rank>
4

> <Bemis Murcko ID>
10

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
1

> <HBA>
5

> <HAC>
28

> <reaction>
1070

> <reagent2>
14518

> <reagent1>
2809247

> <lead-like>
True

> <LILLY>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-003292875926
  -OEChem-05062620033D

 43 46  0     0  0  0  0  0  0999 V2000
    4.2291   28.0650    4.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074   28.9075    2.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   27.1448    4.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414   28.8299    2.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4189   27.0672    3.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1087   27.4393    2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3588   27.3533    2.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0643   28.1468    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7596   28.3087   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8236   25.9457   -5.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3140   28.0674    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6972   27.9097    2.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9779   27.8297    2.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9660   26.6773   -5.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4301   27.6734    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1125   28.0614   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3563   27.1050   -6.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0009   28.1661   -2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5228   27.9296   -6.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6375   26.9538   -3.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5291   26.6803   -7.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6076   25.9781   -6.8220 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5077   27.6785   -0.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6910   27.0039   -2.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1849   29.2590   -3.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689   28.1267    4.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   29.6252    2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   26.4894    5.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433   29.4938    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1544   26.3454    4.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0356   27.1943    3.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2386   27.0482    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833   28.4509    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1517   28.6297   -2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1577   25.4172   -4.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4063   27.3028   -7.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3341   28.5483   -7.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7981   28.6359   -6.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3744   26.1760   -3.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1708   27.9099   -3.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8531   25.5474   -7.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4528   27.4337    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5656   26.1549   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7 15  2  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)c2ccc3c(c2)cc([nH]3)CNCc4c[nH]nc4

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CCC3CC(CC3C2)CCCC4CCCC4

> <InChiKey>
HZJFPMORGCCQMG-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-003292875926

> <Original SMILES>
CC1=NNC=C1CNC(=O)C1=CC2=CC(C3=CC=CC=C3)=CC=C2N1

> <Molecular Weight (Calculated)>
330.380000000000

> <TPSA (Calculated)>
73.569999694824

> <Complexity (Calculated)>
0.427919238806

> <XLogP (Calculated)>
3.590000000000

> <Chemgauss4>
-18.736881256104

> <Predicted Score>
-13.273839950562

> <QED>
0.532000000000

> <TPSA>
73.570000000000

> <FSP3>
0.100000000000

> <sLogP>
3.796000000000

> <MW>
330.391000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
105

> <Bemis Murcko Rank>
3

> <Bemis Murcko ID>
57

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
2

> <HAC>
25

> <reaction>
527

> <reagent2>
9115364

> <reagent1>
256311

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z5436167672
  -OEChem-05062620033D

 53 56  0     1  0  0  0  0  0999 V2000
    7.5014   29.1944    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127   28.9021    1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329   27.9565    2.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685   28.4479    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   30.1355   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   29.3229   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6853   29.0283   -3.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025   29.5199    2.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7851   27.4105    4.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909   28.7258    3.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9431   26.7760   -4.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5104   27.8027   -5.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   28.3207    4.5496 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6301   26.5778   -5.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153   27.6265    5.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3519   29.4728   -2.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6889   28.8566   -1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7262   26.7074   -6.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4926   26.4547   -7.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6302   28.4814   -0.2383 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2540   30.1322   -1.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6949   28.0078   -3.9941 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5800   26.6356   -9.1394 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2502   30.8526   -0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4143   30.0172   -3.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109   27.4141    2.0785 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901   30.5422    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393   29.5867    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936   26.4025    3.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774   27.3201    4.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682   29.3296    3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403   27.8230    2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8598   26.9476   -4.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1897   26.0258   -3.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5611   27.5743   -4.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4430   28.6399   -5.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179   29.2360    4.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2064   25.6491   -5.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508   26.7127    5.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   28.2866    6.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104   27.3767    6.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4701   30.5460   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9122   29.0154   -3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6098   27.7890   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0996   29.3675   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2839   27.7121   -6.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8955   25.9949   -6.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158   27.1629   -8.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8749   25.4313   -8.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1600   30.7546   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8458   26.0228   -9.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6037   27.6039   -9.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6119   26.4154   -8.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  2  0  0  0  0
  6 16  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  1  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CCC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCC(C3)CCCC4CCC4

> <InChiKey>
OJOOWHWTOCIMAM-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z5436167672

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)N2CC(CCN)C2)=N1

> <Molecular Weight (Calculated)>
375.510000000000

> <TPSA (Calculated)>
93.699996948242

> <Complexity (Calculated)>
0.578455448151

> <XLogP (Calculated)>
1.020000000000

> <Chemgauss4>
-18.736373901367

> <Predicted Score>
-14.387226104736

> <QED>
0.835000000000

> <TPSA>
92.080000000000

> <FSP3>
0.632000000000

> <sLogP>
1.849000000000

> <MW>
374.510000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
6

> <Hetero Bemis Murcko ID>
3

> <Bemis Murcko Rank>
6

> <Bemis Murcko ID>
3

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
2

> <HBA>
5

> <HAC>
26

> <reaction>
240690

> <reagent2>
31878

> <reagent1>
2805558

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1240902893
  -OEChem-05062620033D

 62 65  0     1  0  0  0  0  0999 V2000
    7.7163   28.9536    0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8746   28.6489    1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021   27.6138    2.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   28.1561    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5360   29.9462   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799   29.0904   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0615   29.1028   -4.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677   29.2922    2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881   27.0438    3.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234   28.9526    3.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1121   26.5868   -5.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1668   25.6427   -5.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5089   27.1601   -7.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032   27.4530    3.9231 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4612   28.1295   -6.9763 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7589   27.1202    5.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041   28.9842   -7.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3115   28.3072   -9.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1580   24.7602   -7.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6953   29.2490   -2.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0501   28.9851   -3.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1225   28.0251   -7.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8502   28.1929   -0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5861   29.9473   -1.2633 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2685   27.9633   -5.5239 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2048   25.7519   -7.0890 N   0  3  1  0  0  0  0  0  0  0  0  0
    6.5662   30.6939   -0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6530   30.1732   -4.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852   27.0438    1.9634 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6371   30.3810    2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052   28.9440    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658   25.9499    3.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3463   27.4170    4.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114   29.5465    4.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756   29.2487    3.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091   26.2537   -5.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1511   26.5461   -3.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1661   25.8824   -5.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9214   24.6048   -5.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5211   27.1695   -8.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5108   27.4089   -7.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261   26.8783    3.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8391   29.1435   -7.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114   27.6755    6.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651   26.0538    5.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   27.3900    5.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4316   30.0257   -7.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9508   28.7690   -6.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364   28.8886   -7.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6849   29.3228   -9.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3625   28.2008   -9.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0262   27.6052   -9.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1611   24.9986   -7.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8528   23.7628   -7.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0954   24.8586   -8.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4764   28.5098   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1229   30.2510   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240   29.6714   -3.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   27.9611   -3.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7496   27.0018   -7.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348   30.6138   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702   25.5058   -7.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  2  0  0  0  0
  6 20  1  0  0  0  0
  6 23  2  0  0  0  0
  6 24  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  6  0  0  0
 15 22  1  1  0  0  0
 15 25  1  0  0  0  0
 17 22  1  0  0  0  0
 18 22  1  0  0  0  0
 19 26  1  6  0  0  0
 20 21  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 24 61  1  0  0  0  0
 26 62  1  0  0  0  0
M  CHG  1  26   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CC[NH2+]CC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
LIVHEXYJJGVGAQ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1240902893

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)N2CCN(C)CC2C(C)C)=N1

> <Molecular Weight (Calculated)>
417.590000000000

> <TPSA (Calculated)>
70.500000000000

> <Complexity (Calculated)>
0.752905309200

> <XLogP (Calculated)>
2.340000000000

> <Chemgauss4>
-18.735906600952

> <Predicted Score>
-13.037808418274

> <QED>
0.832000000000

> <TPSA>
69.300000000000

> <FSP3>
0.682000000000

> <sLogP>
2.841000000000

> <MW>
416.591000000000

> <Hydrogen-bond Donors (Calculated)>
2

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
106

> <Bemis Murcko Rank>
7

> <Bemis Murcko ID>
52

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
1

> <HBA>
5

> <HAC>
29

> <reaction>
22

> <reagent2>
31878

> <reagent1>
3564128

> <PPI_modulators>
True

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-002819978731
  -OEChem-05062620033D

 42 45  0     1  0  0  0  0  0999 V2000
   12.1839   28.7649   -3.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418   28.6888    2.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4799   29.2262   -4.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4761   28.9350    3.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3694   29.1403   -2.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   27.0217    4.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624   28.6764   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400   26.7690    3.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4399   28.5009   -1.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470   27.6128    2.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0968   29.4114   -4.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847   28.1043    4.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7283   28.2996   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3909   28.2914    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1313   25.5581    3.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8060   26.0250    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3099   25.6077    2.5533 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4337   26.5209    3.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7891   27.9170    0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8089   28.0490   -0.6129 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388   27.3417    1.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2040   25.8005    4.0876 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6100   29.1418   -0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4544   29.8531   -5.1677 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707   28.3519    5.4721 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2580   28.6207   -3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942   29.3988    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0199   29.4438   -5.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045   29.7881    3.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942   29.2890   -2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3468   26.3693    5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902   25.4927    4.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5469   24.6453    3.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6311   26.0806    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1196   25.2473    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7358   24.5809    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0297   27.4223    3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1188   26.7739    2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7399   27.8121   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   25.1228    3.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5828   25.2828    4.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7608   26.4493    4.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  1  0  0  0  0
 14 23  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  6  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  CHG  1  22   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)CCCN2Cc3c4ccccc4[nH]n3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CCCC2CC3CCC4C3CCCC4

> <InChiKey>
JBCBJFOTECYIRL-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-002819978731

> <Original SMILES>
NCC1CC2=CC(F)=CC=C2N(C(=O)C2=NNC3=CC=C(F)C=C23)C1

> <Molecular Weight (Calculated)>
343.350000000000

> <TPSA (Calculated)>
76.629997253418

> <Complexity (Calculated)>
0.570357084274

> <XLogP (Calculated)>
2.280000000000

> <Chemgauss4>
-18.734699249268

> <Predicted Score>
-14.940855979919

> <QED>
0.752000000000

> <TPSA>
75.010000000000

> <FSP3>
0.222000000000

> <sLogP>
2.619000000000

> <MW>
342.349000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
3

> <Hetero Bemis Murcko ID>
48

> <Bemis Murcko Rank>
4

> <Bemis Murcko ID>
40

> <Design Unit ID>
1

> <RotBonds>
2

> <HBD>
2

> <HBA>
3

> <HAC>
25

> <reaction>
240690

> <reagent2>
3000027

> <reagent1>
11869145

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-006846925743
  -OEChem-05062620033D

 56 59  0     1  0  0  0  0  0999 V2000
    7.6098   28.9736    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493   28.6998    2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4268   27.6812    2.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7129   28.1429    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812   29.9707   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4136   29.0312   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9528   27.8369   -3.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079   29.4005    2.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8918   27.1317    4.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833   28.6226    3.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1788   27.0905   -7.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4277   26.3971   -7.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662   28.1038    4.7578 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7773   25.9825   -6.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1154   27.4270    5.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7095   23.6601   -5.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426   29.1489   -2.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9725   27.7985   -2.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4577   26.3558   -5.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0587   24.6618   -6.2768 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6336   28.1388   -0.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477   29.9261   -1.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5051   26.5868   -3.9947 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6554   24.8815   -5.8144 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4448   30.7626   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2114   28.8547   -4.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8306   27.0523    2.1218 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   30.3921    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165   29.5493    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161   26.1639    3.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7052   26.9539    4.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270   29.2719    4.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468   27.7730    3.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2712   28.1119   -6.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2625   26.8939   -7.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3476   25.7361   -8.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3563   26.9541   -7.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4075   28.9666    5.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   26.5652    5.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   28.1290    6.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8214   27.0961    6.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7956   24.0892   -4.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155   23.3878   -5.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1203   22.7401   -5.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1188   29.8638   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847   29.5521   -3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5337   27.4700   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2078   27.0420   -2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1308   25.5392   -4.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0432   27.2730   -5.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766   24.2218   -7.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2692   30.5827   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2240   25.8053   -3.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0655   25.1795   -6.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6275   25.6039   -5.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2687   24.0188   -5.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  2  0  0  0  0
  6 17  1  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  1  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  CHG  1  24   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCNCC4CC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCC(C3)CCCCCC4CC4

> <InChiKey>
HXQGTMLFBPQAGC-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-006846925743

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)NCC2(C(C)N)CC2)=N1

> <Molecular Weight (Calculated)>
389.530000000000

> <TPSA (Calculated)>
102.489997863770

> <Complexity (Calculated)>
0.678706467152

> <XLogP (Calculated)>
2.000000000000

> <Chemgauss4>
-18.733823776245

> <Predicted Score>
-13.547754287720

> <QED>
0.707000000000

> <TPSA>
100.870000000000

> <FSP3>
0.650000000000

> <sLogP>
2.286000000000

> <MW>
388.537000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
107

> <Bemis Murcko Rank>
3

> <Bemis Murcko ID>
4

> <Design Unit ID>
1

> <RotBonds>
6

> <HBD>
3

> <HBA>
5

> <HAC>
27

> <reaction>
240690

> <reagent2>
31878

> <reagent1>
34015796

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z3342338850
  -OEChem-05062620033D

 42 45  0     1  0  0  0  0  0999 V2000
    6.0979   27.2589    4.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   28.0758    4.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9895   27.3946    3.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   29.0512    3.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0916   30.0203   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412   28.3716    2.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   28.7765    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049   29.1765    2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   29.8082    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5702   28.3969    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0814   25.3433    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9271   26.0041    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7895   27.5467    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2873   26.1089    1.3128 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8699   24.5982    2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   23.9254    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561   30.4776   -0.6061 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9088   29.0324   -0.7430 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901   30.0375    1.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3763   27.3825    0.8728 N   0  0  3  0  0  0  0  0  0  0  0  0
   12.4283   25.9964    2.2371 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.6456   22.5818    1.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858   26.5068    5.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939   27.9530    5.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8595   26.7473    3.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296   29.6867    3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3909   30.5098   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9454   25.4874    2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465   24.2702    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7705   25.5355    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9922   25.9377    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8760   28.0830    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3302   28.1142    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6145   25.7314    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7132   24.6743    3.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0275   24.0936    2.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4000   23.9060    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0852   24.4464    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818   30.7381    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2352   26.5252    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1985   26.4529    3.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8847   22.1916    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  2  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  2  0  0  0  0
 10 20  1  6  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  6  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  CHG  1  21   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c3c([nH]2)ncnc3N4CCCC4

> <Bemis Murcko SMILES>
C1CCC(C1)C2CCCC3C2C4CCCCC4C3

> <InChiKey>
ZSSHFYANAGZONP-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z3342338850

> <Original SMILES>
OCCNC1CCN(C2=NC=NC3=C2C2=CC=CC=C2N3)C1

> <Molecular Weight (Calculated)>
298.360000000000

> <TPSA (Calculated)>
81.650001525879

> <Complexity (Calculated)>
0.540043950081

> <XLogP (Calculated)>
0.590000000000

> <Chemgauss4>
-18.731689453125

> <Predicted Score>
-11.960181236267

> <QED>
0.676000000000

> <TPSA>
77.070000000000

> <FSP3>
0.375000000000

> <sLogP>
1.272000000000

> <MW>
297.362000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
5

> <Hetero Bemis Murcko ID>
8

> <Bemis Murcko Rank>
5

> <Bemis Murcko ID>
8

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
5

> <HAC>
22

> <reaction>
270166

> <reagent2>
4069756

> <reagent1>
24292220

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1594187836
  -OEChem-05062620033D

 51 54  0     1  0  0  0  0  0999 V2000
    7.5491   29.0436    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526   28.7744    2.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909   27.7386    2.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6617   28.2203    0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429   30.0246   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4273   29.1085   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6862   28.6465   -3.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   29.4521    2.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217   27.2009    4.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   29.1437    3.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3898   27.4428   -5.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8223   26.4553   -4.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   27.6452    4.1962 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3189   26.4035   -5.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650   27.3451    5.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3950   29.2281   -2.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871   28.5080   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8285   25.0624   -6.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2993   25.1270   -7.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6198   28.2210   -0.1955 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500   29.9886   -1.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6182   27.6592   -3.9915 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877   30.7929   -0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4820   29.5837   -3.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2142   25.5369   -8.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320   27.1265    2.0833 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663   30.5375    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   29.1109    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756   26.1057    4.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3270   27.5741    4.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243   29.7344    4.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575   29.4652    4.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3913   27.0550   -4.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4467   28.3160   -5.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   26.6102   -4.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1649   25.6516   -3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301   27.0729    3.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5796   26.8167   -6.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   27.8987    6.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   26.2794    5.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   27.6394    5.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5857   30.2953   -2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9167   28.8322   -3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5353   27.4416   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377   28.9603   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0401   24.3050   -5.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6521   24.7187   -5.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1140   25.8495   -7.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6436   24.1459   -7.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785   30.6448   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5476   25.5676   -9.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  2  0  0  0  0
  6 16  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  6  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CCC4)CCCC3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCC(C3)CCCC4CCC4

> <InChiKey>
XEEVVPDTGDZBTC-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1594187836

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)N2CC(CCO)C2)=N1

> <Molecular Weight (Calculated)>
375.490000000000

> <TPSA (Calculated)>
86.289993286133

> <Complexity (Calculated)>
0.578945696354

> <XLogP (Calculated)>
0.900000000000

> <Chemgauss4>
-18.729074478149

> <Predicted Score>
-13.713782310486

> <QED>
0.835000000000

> <TPSA>
86.290000000000

> <FSP3>
0.632000000000

> <sLogP>
1.883000000000

> <MW>
375.494000000000

> <Hydrogen-bond Donors (Calculated)>
2

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
7

> <Hetero Bemis Murcko ID>
3

> <Bemis Murcko Rank>
7

> <Bemis Murcko ID>
3

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
2

> <HBA>
5

> <HAC>
26

> <reaction>
527

> <reagent2>
31878

> <reagent1>
3401251

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z4175832507
  -OEChem-05062620033D

 46 49  0     1  0  0  0  0  0999 V2000
    5.5570   29.2425    2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084   28.6191    1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400   28.8990    3.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2775   29.2075   -4.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   28.6773   -5.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454   27.6336    2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2759   28.4448   -3.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4977   26.8183    2.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8049   27.3096    3.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546   27.9243    4.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6961   27.5205   -4.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6321   26.0301    3.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8570   28.6304   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7326   26.4805   -4.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6022   26.8350   -3.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8872   28.5103   -2.4386 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6374   25.0087    3.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4094   26.8159    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3555   28.0136    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6063   26.3334    4.1979 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2065   28.0168   -0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7284   27.2672   -2.1676 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.8167   29.2369   -1.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241   27.6405   -5.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   27.5995    5.3549 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619   30.0037    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0997   28.8985    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   29.3961    3.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132   30.0384   -4.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5353   28.9151   -6.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2491   25.5100   -4.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3604   26.4012   -5.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1851   25.9742   -2.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2786   27.6715   -3.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5754   29.3594   -2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4902   25.4580    4.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165   24.2182    4.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0350   24.4944    2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903   26.8183    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9830   25.8806    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7790   28.9437    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0045   28.0397    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563   25.9056    5.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1045   27.5455   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1109   26.4815   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3181   27.4336   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  6  0  0  0
 13 21  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
 16 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  CHG  1  22   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c(c[nH]2)CCNCC3c4ccoc4CC[NH2+]3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CCC2CCCCC3CCCC4C3CCC4

> <InChiKey>
JRZSRIQZHQHSTD-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z4175832507

> <Original SMILES>
CC1=C(CCNC(=O)C2NCCC3=C2C=CO3)C2=CC=CC(F)=C2N1

> <Molecular Weight (Calculated)>
342.390000000000

> <TPSA (Calculated)>
74.639999389648

> <Complexity (Calculated)>
0.554385185242

> <XLogP (Calculated)>
1.800000000000

> <Chemgauss4>
-18.728586196899

> <Predicted Score>
-13.035684585571

> <QED>
0.683000000000

> <TPSA>
70.060000000000

> <FSP3>
0.316000000000

> <sLogP>
2.754000000000

> <MW>
341.386000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
2

> <Hetero Bemis Murcko ID>
68

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
55

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
3

> <HAC>
25

> <reaction>
240690

> <reagent2>
10998642

> <reagent1>
4264537

> <lead-like>
True

> <PAINS>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-002710938248
  -OEChem-05062620033D

 48 50  0     0  0  0  0  0  0999 V2000
    4.7733   28.1635    4.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098   29.1104    3.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524   27.0936    4.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253   28.9875    2.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679   26.9707    4.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3194   27.1839    2.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4531   27.0474    1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1043   28.2803    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5245   28.5255   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2349   28.1540    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044   27.9176    3.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1621   27.7905    2.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809   27.5417    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8167   28.1391   -1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5822   28.3043   -2.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0916   26.4492   -7.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8080   27.0460   -6.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8052   27.1312   -4.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9126   24.8931   -5.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1380   26.3647   -5.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248   27.5464   -0.4468 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0307   27.1341   -3.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2944   24.0818   -6.4752 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7940   29.4353   -3.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057   28.2603    5.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263   29.9444    3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697   26.3567    5.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959   29.7341    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4447   26.1317    4.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3588   26.8053    3.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3534   26.5741    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023   28.7533    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558   29.0231   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0590   25.9796   -6.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6673   25.9373   -7.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2766   27.4912   -7.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0973   27.0093   -5.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512   28.1015   -6.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3380   26.5589   -7.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9753   28.1805   -4.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7790   26.6923   -4.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2376   24.8132   -4.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8574   24.3989   -5.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2574   27.1658   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8669   26.2376   -2.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6930   24.3216   -7.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2824   24.2424   -6.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4493   23.0808   -6.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 24  2  0  0  0  0
 16 20  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  CHG  1  23   1
M  END
> <Hetero Bemis Murcko>
c1ccc(cc1)c2ccc3c(c2)cc[nH]3

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CCC3CCCC3C2

> <InChiKey>
AEBYGPJMXBJUOG-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-002710938248

> <Original SMILES>
CC(C)(CN)CNC(=O)C1=CC2=CC(C3=CC=CC=C3)=CC=C2N1

> <Molecular Weight (Calculated)>
322.420000000000

> <TPSA (Calculated)>
72.529998779297

> <Complexity (Calculated)>
0.394345194101

> <XLogP (Calculated)>
3.550000000000

> <Chemgauss4>
-18.725250244141

> <Predicted Score>
-13.733761787415

> <QED>
0.672000000000

> <TPSA>
70.910000000000

> <FSP3>
0.250000000000

> <sLogP>
3.550000000000

> <MW>
321.424000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
108

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
85

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
3

> <HBA>
2

> <HAC>
24

> <reaction>
240690

> <reagent2>
9115364

> <reagent1>
2791687

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1504157847
  -OEChem-05062620033D

 55 58  0     1  0  0  0  0  0999 V2000
    4.7533   28.7170    4.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438   27.7565    4.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548   29.2693    3.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557   27.3242    4.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533   28.8427    2.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1528   27.8715    3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0694   28.4765    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1867   28.4438    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3049   27.6582    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0633   29.2642   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0533   27.9494   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1949   28.9417   -7.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2580   28.8743   -6.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5195   29.4786   -5.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5722   28.7012   -6.5961 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8597   27.2171   -6.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185   30.1397    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2853   26.6524    2.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4835   29.5469   -2.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7595   28.9387   -3.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0031   29.2067    1.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2974   27.6354    2.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1591   28.9551   -1.6984 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0917   30.1123   -1.2886 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0513   29.5134   -4.8950 N   0  3  2  0  0  0  0  0  0  0  0  0
   10.6637   26.8726    1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150   29.0326    4.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044   27.3445    5.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337   30.0068    2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527   26.5817    4.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263   28.3995   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1107   27.0615   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9432   28.1551   -7.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344   29.9057   -7.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3646   29.4827   -6.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9913   27.8531   -5.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0676   28.9674   -4.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8753   30.5160   -5.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3459   29.1165   -7.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0979   26.7783   -5.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8358   27.0884   -5.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8586   26.6832   -7.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348   31.1617    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527   29.8971   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218   30.0716    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0216   25.6802    2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2730   26.9667    2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3146   26.5609    3.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5786   30.6312   -2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6500   29.3519   -3.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6592   27.8581   -3.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6286   29.1518   -2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192   30.2398   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175   30.6367   -2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7740   30.5075   -4.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  6  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  1  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  CHG  2  24   1  25   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)NC(=C3CCN(C3)CC[NH+]4CCCC4)N2

> <Bemis Murcko SMILES>
C1CCC(C1)CCC2CCC(C2)C3CC4CCCCC4C3

> <InChiKey>
RSICBWOBYHJKKR-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1504157847

> <Original SMILES>
CC1CCN(CCN2CC(=O)C(=C3N(C)C4=CC=CC=C4N3C)C2=N)C1

> <Molecular Weight (Calculated)>
355.480000000000

> <TPSA (Calculated)>
56.819999694824

> <Complexity (Calculated)>
0.768187344074

> <XLogP (Calculated)>
1.340000000000

> <Chemgauss4>
-18.724443435669

> <Predicted Score>
-13.475891113281

> <QED>
0.843000000000

> <TPSA>
53.880000000000

> <FSP3>
0.500000000000

> <sLogP>
1.988000000000

> <MW>
353.470000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
109

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
86

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
1

> <HBA>
5

> <HAC>
26

> <reaction>
1070

> <reagent2>
14518

> <reagent1>
3694675

> <lead-like>
True

> <LILLY>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1135938146
  -OEChem-05062620033D

 58 61  0     1  0  0  0  0  0999 V2000
    4.7070   28.6465    3.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   27.6539    4.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373   29.1968    2.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444   27.1867    4.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   28.7358    2.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1688   27.7321    2.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3682   28.3013    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3949   28.2882    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5753   27.4428    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5031   29.1008   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4480   27.7212   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1050   29.1699   -7.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7472   27.6824   -7.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9578   29.9183   -6.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3956   27.6075   -6.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3595   28.8810   -5.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7693   30.0503    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2892   26.4466    2.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0230   28.9751   -6.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1106   29.3552   -2.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456   28.5911   -4.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348   29.0893    1.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725   27.4656    2.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6487   28.7621   -1.6643 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907   29.9835   -1.4322 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9783   29.2344   -5.3650 N   0  3  1  0  0  0  0  0  0  0  0  0
   10.8273   26.6374    1.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   28.9888    4.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   27.2443    5.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   29.9594    2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668   26.4198    4.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4117   28.1366   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5351   26.8380   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0601   29.3822   -6.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2001   29.4751   -8.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6776   27.2643   -8.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5086   27.1105   -6.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3614   30.7461   -6.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479   30.3262   -7.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5658   27.5125   -7.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3822   26.7418   -5.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9370   28.7847   -4.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0935   31.0586    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1886   29.8065   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710   30.0182    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0364   25.4881    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3164   26.7314    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2140   26.3437    3.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042   27.8989   -6.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   29.3399   -6.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3919   29.5142   -7.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2056   29.3522   -2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7728   30.3961   -2.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4521   28.6076   -4.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8980   27.5558   -4.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668   30.1305   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7132   30.5150   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9751   30.2581   -5.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 26  1  6  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  CHG  2  25   1  26   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)NC(=C3CCN(C3)CC[NH2+]C4CCCC4)N2

> <Bemis Murcko SMILES>
C1CCC(C1)CCCC2CCC(C2)C3CC4CCCCC4C3

> <InChiKey>
DSIDASPCCRKYBV-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1135938146

> <Original SMILES>
CN1C(=C2C(=N)N(CCN(C)C3CCCC3)CC2=O)N(C)C2=CC=CC=C21

> <Molecular Weight (Calculated)>
369.500000000000

> <TPSA (Calculated)>
56.819999694824

> <Complexity (Calculated)>
0.718483269215

> <XLogP (Calculated)>
2.210000000000

> <Chemgauss4>
-18.721553802490

> <Predicted Score>
-13.241974830627

> <QED>
0.829000000000

> <TPSA>
53.880000000000

> <FSP3>
0.524000000000

> <sLogP>
2.521000000000

> <MW>
367.497000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
110

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
87

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
1

> <HBA>
5

> <HAC>
27

> <reaction>
1070

> <reagent2>
14518

> <reagent1>
2382462

> <lead-like>
True

> <LILLY>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z3320563496
  -OEChem-05062620033D

 53 56  0     1  0  0  0  0  0999 V2000
    7.6172   28.5053    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6581   28.4450   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8269   27.0051    2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9163   28.2105   -7.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678   26.9447    1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7015   27.7855    1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834   27.6646    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9034   28.5596   -6.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099   28.6159   -1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687   28.6187    4.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839   27.2712    4.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3332   27.9791   -6.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202   28.6304    2.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234   27.1373    4.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9698   27.3465   -4.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818   28.0642   -4.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8315   27.7575   -5.9732 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0620   26.1019    1.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3776   28.1544   -2.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3713   29.3384   -8.2957 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9950   30.3886   -7.7733 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9134   29.9195   -6.9131 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   27.8470    2.8513 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8297   27.6178   -0.8888 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9184   27.4529   -3.8610 N   0  3  2  0  0  0  0  0  0  0  0  0
   10.7140   29.7301   -1.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7448   29.1169    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5813   29.0112   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8934   26.4434    3.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5726   27.2230   -8.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823   28.7319    4.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   29.4279    4.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052   27.2271    5.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632   26.4745    4.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5736   29.0499   -6.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6977   27.5273   -7.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797   28.1421    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266   29.6556    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236   27.6230    4.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9145   26.0835    4.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644   26.2790   -5.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8849   27.8572   -4.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6913   29.1407   -4.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8022   27.5993   -4.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5975   26.6661   -6.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145   25.0827    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9684   26.5158    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425   26.0553    2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9964   27.4449   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9758   29.0117   -2.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4959   30.5763   -6.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3575   26.7477   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6725   26.4917   -3.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 17  1  6  0  0  0
  8 22  1  0  0  0  0
  9 19  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 19 25  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  CHG  1  25   1
M  END
> <Hetero Bemis Murcko>
c1cc(ccc1NCC[NH+]2CCC(C2)c3cnn[nH]3)N4CCCC4

> <Bemis Murcko SMILES>
C1CCC(C1)C2CCC(CC2)CCCC3CCC(C3)C4CCCC4

> <InChiKey>
BDTSNDWHMXJBEM-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z3320563496

> <Original SMILES>
CC1=CC(N2CCCC2)=CC=C1NC(=O)CN1CCC(C2=CN=NN2)C1

> <Molecular Weight (Calculated)>
355.460000000000

> <TPSA (Calculated)>
78.349998474121

> <Complexity (Calculated)>
0.604241549969

> <XLogP (Calculated)>
1.300000000000

> <Chemgauss4>
-18.719438552856

> <Predicted Score>
-12.860822677612

> <QED>
0.860000000000

> <TPSA>
77.150000000000

> <FSP3>
0.526000000000

> <sLogP>
2.141000000000

> <MW>
354.458000000000

> <Hydrogen-bond Donors (Calculated)>
3

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
111

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
88

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
2

> <HBA>
5

> <HAC>
26

> <reaction>
2230

> <reagent2>
36412

> <reagent1>
26752928

> <lead-like>
True

> <PAINS>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z2440757636
  -OEChem-05062620033D

 51 54  0     1  0  0  0  0  0999 V2000
   10.9012   27.6721   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905   27.9972   -1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4414   28.0319    3.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247   28.8719    1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288   27.7594    4.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   28.5993    2.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1424   29.7521   -2.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7282   28.3921   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3111   29.0355   -2.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8894   28.5883    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3547   29.4266   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641   28.0430    4.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8684   28.0485    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3644   29.9455   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1449   29.3763   -3.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9408   28.2323   -7.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6530   28.9934   -6.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8768   27.6856   -5.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2640   27.0656   -6.7461 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6984   24.8854   -5.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2047   25.8751   -6.5712 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1935   30.1559   -1.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7330   28.8716    0.7540 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8729   28.7296   -5.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3215   25.1669   -7.8760 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.1624   27.0485    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101   30.7070    0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0363   30.2063   -3.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834   27.7803    5.1538 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2148   26.8564   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5997   27.4321   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5036   27.8071    3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841   29.3077    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583   27.3270    5.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   28.8188    2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8481   30.5640   -3.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2170   28.8612   -8.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6734   27.8633   -8.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6935   28.6815   -6.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6324   30.0747   -6.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8654   28.1096   -5.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9463   26.9671   -4.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3789   26.7566   -7.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6896   24.5438   -5.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6601   25.3345   -4.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3462   24.0036   -5.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2139   26.2155   -6.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9550   30.9074   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472   24.6871   -8.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0705   24.4698   -7.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5324   25.8282   -8.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 22  1  0  0  0  0
 12 29  1  0  0  0  0
 13 23  1  0  0  0  0
 13 26  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  2  0  0  0  0
 15 24  1  0  0  0  0
 15 28  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  1  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  1  1  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  CHG  1  25   1
M  END
> <Hetero Bemis Murcko>
c1c2ccc(cc2[nH]cn1c3ccccc3)CN4CCCC4

> <Bemis Murcko SMILES>
C1CCC(CC1)C2CCC3CC(CCC3C2)CC4CCCC4

> <InChiKey>
SVESVMHCWJQPBH-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z2440757636

> <Original SMILES>
CC(N)C1CCN(C(=O)C2=CC=C3C(=O)N(C4=CC=C(F)C=C4)C(=O)NC3=C2)C1

> <Molecular Weight (Calculated)>
397.420000000000

> <TPSA (Calculated)>
102.809997558594

> <Complexity (Calculated)>
0.708515524864

> <XLogP (Calculated)>
1.540000000000

> <Chemgauss4>
-18.717958450317

> <Predicted Score>
-13.149228096008

> <QED>
0.703000000000

> <TPSA>
101.190000000000

> <FSP3>
0.286000000000

> <sLogP>
1.627000000000

> <MW>
396.422000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
112

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
89

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
2

> <HBA>
5

> <HAC>
29

> <reaction>
270006

> <reagent2>
132414

> <reagent1>
6756806

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
PV-005952838003
  -OEChem-05062620033D

 44 46  0     1  0  0  0  0  0999 V2000
    5.3902   27.7222    4.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371   28.6156    3.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6420   27.2715    4.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4894   26.7640    2.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4599   26.8192    1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043   29.0894    2.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1146   28.3744    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   27.7349    2.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147   27.5246    2.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2734   27.6109    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519   28.6235    2.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1677   28.2998    1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2508   28.3635   -1.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4907   28.1456   -2.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9193   26.0129   -3.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3298   25.1800   -4.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2049   25.5300   -5.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7578   26.3814   -3.9557 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2612   27.6413   -0.7613 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6497   26.8339   -3.1475 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8157   24.3110   -6.5270 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.4224   29.1333   -2.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1940   29.1134   -3.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9789   28.9642    1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   27.3706    5.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   28.9490    4.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157   26.5774    4.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6492   26.1433    3.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3678   26.2308    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254   29.7820    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9535   28.9944   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6397   25.1929   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944   25.6863   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2159   26.8676   -2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0112   24.3535   -4.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1944   24.8188   -5.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3059   25.8807   -5.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5190   26.2710   -6.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0758   27.2023   -4.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0909   27.0632   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9636   26.1435   -2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8014   24.1645   -6.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2704   23.4790   -6.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0870   24.3853   -7.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 24  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  2  0  0  0  0
 14 20  1  0  0  0  0
 14 23  2  0  0  0  0
 15 18  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  CHG  1  21   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c3ccccc3o2

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCCC3

> <InChiKey>
SBAPXLWEQKBGSZ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
PV-005952838003

> <Original SMILES>
CC(CCN)NC(=O)C(=O)NC1=CC=C2C(=C1)OC1=CC=CC=C12

> <Molecular Weight (Calculated)>
326.370000000000

> <TPSA (Calculated)>
98.979995727539

> <Complexity (Calculated)>
0.497705280781

> <XLogP (Calculated)>
1.970000000000

> <Chemgauss4>
-18.717342376709

> <Predicted Score>
-16.527385711670

> <QED>
0.642000000000

> <TPSA>
97.360000000000

> <FSP3>
0.222000000000

> <sLogP>
2.378000000000

> <MW>
325.368000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
113

> <Bemis Murcko Rank>
5

> <Bemis Murcko ID>
9

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
4

> <HAC>
24

> <reaction>
273462

> <reagent2>
700014

> <reagent1>
3007493

> <lead-like>
True

> <NIH>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1176167192
  -OEChem-05062620033D

 58 60  0     0  0  0  0  0  0999 V2000
    8.3576   29.1320    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4599   28.8587   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435   27.0810    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8457   26.8077    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9994   28.2432    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2039   27.6966   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6383   25.7996   -5.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7980   28.2225   -2.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898   29.6993    3.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385   28.2205    3.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294   29.7054    1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127   27.6646    3.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3480   28.0195   -8.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9459   27.9831   -6.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1130   28.4765   -9.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7834   28.4426   -7.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255   25.5560    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0618   26.6562   -6.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0164   27.6027   -2.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8871   28.5195    1.9651 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9381   24.7124   -5.9627 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3197   27.4380   -1.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9959   26.1861   -4.4481 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9004   27.1968   -7.5729 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.3481   29.2881   -2.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2530   29.2327   -8.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7305   27.3555   -4.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848   30.0407   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7298   29.5595   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647   26.3874    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   30.1988    2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7291   30.1974    3.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   28.0281    4.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704   27.7790    2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984   29.6078    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154   30.6305    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1074   27.7475    3.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534   26.6089    2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9885   27.3886   -9.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9174   28.8686   -8.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5065   28.8314   -6.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089   27.3266   -5.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4091   29.1265  -10.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5610   27.6303   -9.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1990   27.5958   -7.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088   29.0680   -6.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2151   24.7329    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6807   25.6896    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5971   25.2706    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6313   27.5244   -6.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6850   26.1055   -7.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8718   28.2801   -2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757   26.6590   -2.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7071   24.4837   -6.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6233   24.0894   -5.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8307   26.5780   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640   25.6838   -3.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3868   26.3826   -7.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6 22  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  2  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 16 26  1  0  0  0  0
 18 24  1  0  0  0  0
 19 27  1  0  0  0  0
 23 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  CHG  2  23   1  24   1
M  END
> <Hetero Bemis Murcko>
c1cc(ccc1NCCO[NH+]=CC[NH+]2CCOCC2)N3CCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCCCC2CCC(CC2)C3CCCC3

> <InChiKey>
SHVJXVWBDIGFDW-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1176167192

> <Original SMILES>
CC1=CC(N2CCCC2)=CC=C1NC(=O)CON=C(N)CN1CCOCC1

> <Molecular Weight (Calculated)>
377.480000000000

> <TPSA (Calculated)>
95.229995727539

> <Complexity (Calculated)>
0.566261470318

> <XLogP (Calculated)>
1.200000000000

> <Chemgauss4>
-18.715801239014

> <QED>
0.422000000000

> <TPSA>
92.420000000000

> <FSP3>
0.579000000000

> <sLogP>
1.155000000000

> <MW>
375.473000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
3

> <Hetero Bemis Murcko ID>
24

> <Bemis Murcko Rank>
7

> <Bemis Murcko ID>
20

> <Design Unit ID>
1

> <RotBonds>
7

> <HBD>
2

> <HBA>
6

> <HAC>
27

> <reaction>
34

> <reagent2>
36412

> <reagent1>
242765

> <lead-like>
True

> <BRENK>
True

> <PAINS>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z3139552693
  -OEChem-05062620033D

 54 58  0     1  0  0  0  0  0999 V2000
    7.5058   29.0735    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6708   28.8095    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166   27.7011    2.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5547   28.1730    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3927   30.1176   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4185   29.0920   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6692   28.4787   -3.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4433   29.5614    2.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861   27.1465    3.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   29.2126    3.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5003   27.5421   -5.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5456   26.4983   -4.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1053   26.3671   -6.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9090   25.7283   -5.4484 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0517   27.6920    3.9862 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2048   24.9624   -5.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177   27.3611    5.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4127   29.1934   -2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6409   28.3619   -1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3291   23.8128   -6.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273   28.1482   -0.3092 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4112   30.0524   -1.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5660   27.5455   -4.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9718   22.5443   -5.7773 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4985   30.9570   -0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5309   29.3584   -3.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194   27.0146    1.8993 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153   30.6415    2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   29.3148    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   26.0508    3.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026   27.4316    4.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   29.7202    4.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   29.6029    3.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5256   27.4677   -4.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3860   28.4842   -5.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5659   26.9755   -4.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5581   25.8751   -3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1271   26.5390   -7.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0718   25.4419   -6.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006   27.2033    3.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7670   24.7988   -4.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430   27.8320    6.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253   26.2830    5.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977   27.7284    5.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6853   30.2484   -2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9221   28.8791   -3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4061   27.3018   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1082   28.7349   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3564   23.6759   -6.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6481   23.8899   -7.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   30.7490   -1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7236   22.2542   -5.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8147   21.7941   -6.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1176   22.6629   -5.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  2  0  0  0  0
  6 18  1  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 24  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  1  0  0  0
 14 39  1  6  0  0  0
 15 40  1  0  0  0  0
 16 41  1  1  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  CHG  1  24   1
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCN4CC5CC5C4)CCCC3

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCC(C3)CCCC4CC5CC5C4

> <InChiKey>
SGMFKYKGAKPZTH-RAUADCSKSA-N

> <Type>
S

> <Molecule ID>
Z3139552693

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)N2C[C@H]3[C@H](CN)[C@H]3C2)=N1

> <Molecular Weight (Calculated)>
387.520000000000

> <TPSA (Calculated)>
93.699996948242

> <Complexity (Calculated)>
0.742074787617

> <XLogP (Calculated)>
0.650000000000

> <Chemgauss4>
-18.710819244385

> <Predicted Score>
-14.409955024719

> <QED>
0.837000000000

> <TPSA>
92.080000000000

> <FSP3>
0.650000000000

> <sLogP>
1.705000000000

> <MW>
386.521000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
3

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
114

> <Bemis Murcko Rank>
1

> <Bemis Murcko ID>
90

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
2

> <HBA>
5

> <HAC>
27

> <reaction>
240690

> <reagent2>
31878

> <reagent1>
7924922

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1195538669
  -OEChem-05062620033D

 51 54  0     1  0  0  0  0  0999 V2000
   10.9420   31.0186   -9.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4028   29.9847   -8.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6198   30.9795   -9.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2352   29.0111   -8.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   28.9928    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8845   28.7024    1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5395   28.9578   -7.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5016   27.7211    2.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8010   28.2397    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518   29.9326   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4721   29.1274   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7854   28.5998   -4.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770   29.3081    2.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9922   27.1801    4.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394   29.0117    3.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   27.5349    4.2058 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0610   27.2395    5.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8291   26.4638   -7.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4083   29.2797   -2.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8629   28.5326   -3.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0093   27.8213   -7.0289 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7514   29.9989   -9.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7385   28.2769   -0.2873 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405   29.9365   -1.2780 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491   30.6380   -0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8289   29.2358   -4.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   27.8466   -5.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657   27.1850    2.0341 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5971   31.8295   -9.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4350   29.9874   -7.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2121   31.7623  -10.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   28.2380   -8.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943   30.3936    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864   28.9008    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1159   26.0913    4.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885   27.6111    4.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460   29.6576    4.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   29.2715    4.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033   26.9074    3.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367   27.8473    6.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238   26.1871    5.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   27.4699    5.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7871   26.2955   -7.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1407   25.6460   -7.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4562   26.3947   -8.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5522   30.3443   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3609   28.8420   -2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8808   28.9173   -3.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7640   27.4749   -3.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0646   27.9438   -6.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2127   30.5678   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  7  2  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 23  1  0  0  0  0
  9 28  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 19  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 20  1  0  0  0  0
 12 26  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 21  1  1  0  0  0
 19 20  1  0  0  0  0
 21 27  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <Hetero Bemis Murcko>
c1c2c3c(sc2nc([nH]1)CCCOCc4cccnc4)CCCC3

> <Bemis Murcko SMILES>
C1CCC(CC1)CCCCCC2CCC3C4CCCCC4CC3C2

> <InChiKey>
UTKTVMZSQWJKSJ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1195538669

> <Original SMILES>
CC1CCC2=C(C1)SC1=C2C(=O)NC(CCC(=O)OC(C)C2=CC=CN=C2)=N1

> <Molecular Weight (Calculated)>
397.490000000000

> <TPSA (Calculated)>
84.940002441406

> <Complexity (Calculated)>
0.671783745289

> <XLogP (Calculated)>
2.910000000000

> <Chemgauss4>
-18.710031509399

> <Predicted Score>
-11.559382438660

> <QED>
0.663000000000

> <TPSA>
84.940000000000

> <FSP3>
0.429000000000

> <sLogP>
3.741000000000

> <MW>
397.500000000000

> <Hydrogen-bond Donors (Calculated)>
1

> <Hydrogen-bond Acceptors (Calculated)>
4

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
115

> <Bemis Murcko Rank>
4

> <Bemis Murcko ID>
18

> <Design Unit ID>
1

> <RotBonds>
5

> <HBD>
1

> <HBA>
6

> <HAC>
28

> <reaction>
1458

> <reagent2>
2097504

> <reagent1>
31878

> <lead-like>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z5373755265
  -OEChem-05062620033D

 50 53  0     1  0  0  0  0  0999 V2000
    5.7472   27.6258    4.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   28.6118    4.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367   27.2230    4.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5232   26.7644    2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   29.2152    3.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5003   26.7831    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2953   28.5049    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910   27.8213    3.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4397   27.6176    2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   28.8122    2.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318   28.4814    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3875   27.6448    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4373   28.4139   -1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6598   28.1317   -2.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   29.3085    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6922   27.8649   -6.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6277   26.7387   -6.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4746   26.5005   -5.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6034   24.1843   -5.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835   26.3258   -4.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3133   25.6829   -5.9740 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3801   27.6387   -0.7863 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7118   26.8307   -3.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9892   26.0927   -7.3734 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.6785   29.2704   -2.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4425   29.0479   -2.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479   27.1706    5.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114   28.9067    4.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5561   26.4603    4.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6239   26.0935    3.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577   29.9757    2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3562   26.1173    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1992   29.1737   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010   29.0935    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047   30.3742    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0698   28.6617   -5.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0125   28.2016   -6.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5745   26.3213   -7.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6318   26.7813   -6.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5069   23.9743   -6.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7765   23.6211   -6.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631   23.8018   -4.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9251   25.2555   -3.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7082   26.8719   -3.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4042   25.8833   -5.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1580   26.9862   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9690   26.1870   -2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1779   26.7140   -7.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7771   25.2720   -7.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7805   26.5847   -7.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 25  2  0  0  0  0
 14 23  1  0  0  0  0
 14 26  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  6  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  CHG  1  24   1
M  END
> <Hetero Bemis Murcko>
c1ccc-2c(c1)Cc3c2ccc(c3)NCCNCC4CC4

> <Bemis Murcko SMILES>
C1CCC2C(C1)CC3C2CCC(C3)CCCCCC4CC4

> <InChiKey>
QBQUIPKUSVEBPJ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z5373755265

> <Original SMILES>
CC(N)C1(CNC(=O)C(=O)NC2=CC=C3C(=C2)CC2=CC=CC=C23)CC1

> <Molecular Weight (Calculated)>
350.430000000000

> <TPSA (Calculated)>
85.839996337891

> <Complexity (Calculated)>
0.583876669407

> <XLogP (Calculated)>
2.610000000000

> <Chemgauss4>
-18.702049255371

> <Predicted Score>
-14.226838111877

> <QED>
0.633000000000

> <TPSA>
84.220000000000

> <FSP3>
0.333000000000

> <sLogP>
2.440000000000

> <MW>
349.434000000000

> <Hydrogen-bond Donors (Calculated)>
5

> <Hydrogen-bond Acceptors (Calculated)>
2

> <Hetero Bemis Murcko Rank>
2

> <Hetero Bemis Murcko ID>
25

> <Bemis Murcko Rank>
4

> <Bemis Murcko ID>
4

> <Design Unit ID>
1

> <RotBonds>
4

> <HBD>
3

> <HBA>
3

> <HAC>
26

> <reaction>
273462

> <reagent2>
11167

> <reagent1>
34015796

> <350/3_lead-like>
True

> <lead-like>
True

> <NIH>
True

> <BRENK>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
Z1618585407
  -OEChem-05062620033D

 54 58  0     1  0  0  0  0  0999 V2000
    5.0598   28.1971    3.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176   27.4090    4.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009   28.4682    1.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1367   27.3596   -2.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839   27.6774    2.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7846   27.2295    2.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955   28.7194    2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2187   27.1648    3.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2650   26.4648    3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8855   27.8413   -2.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1846   27.8930   -4.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7467   28.9168   -5.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0499   28.6936   -3.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7634   28.5897   -6.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5672   27.4558    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5960   25.8059    3.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2324   25.7595    1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0508   27.0930    1.1581 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2516   29.5566    1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0698   29.0031   -2.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3798   28.8551   -7.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414   27.9946   -1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9435   28.0968   -6.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3205   26.4324    4.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3057   28.1695   -3.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2930   27.4029   -4.1354 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7114   26.9908   -0.1703 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1194   28.4005    4.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321   27.0038    5.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6790   28.8773    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9565   26.9852   -2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7929   29.3258   -5.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433   26.8933    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009   28.5168    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2590   26.3414    4.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4738   24.7875    3.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3009   25.5739    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8112   24.9343    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5633   27.9010    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940   30.6135    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   29.4516    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439   29.2550    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4477   28.1304   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4386   29.8381   -3.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6043   29.2739   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6707   29.8665   -8.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   28.7379   -7.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8891   28.1432   -8.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4513   28.9801   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1537   27.8846   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4096   25.9443    5.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1230   27.1089   -4.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   27.0857   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5582   26.0463   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 24  1  0  0  0  0
  9 16  1  0  0  0  0
  9 24  1  0  0  0  0
 10 22  1  0  0  0  0
 10 25  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 25  1  0  0  0  0
 14 21  1  0  0  0  0
 14 23  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  6  0  0  0
 22 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 12 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  CHG  2  26   1  27   1
M  END
> <Hetero Bemis Murcko>
c1ccc2c(c1)c3c([nH]2)CCC(C3)[NH2+]Cc4c[nH+]c5n4cccn5

> <Bemis Murcko SMILES>
C1CCC2C(C1)CCC2CCC3CCC4CC5CCCCC5C4C3

> <InChiKey>
UWMGCBNZFUXWGQ-UHFFFAOYSA-N

> <Type>
S

> <Molecule ID>
Z1618585407

> <Original SMILES>
CC1=CC=C2NC3=C(CC(NCC4=CN=C5N=C(C)C=C(C)N45)CC3)C2=C1

> <Molecular Weight (Calculated)>
361.480000000000

> <TPSA (Calculated)>
63.840000152588

> <Complexity (Calculated)>
0.626832544804

> <XLogP (Calculated)>
2.990000000000

> <Chemgauss4>
-18.697975158691

> <Predicted Score>
-14.076279640198

> <QED>
0.585000000000

> <TPSA>
58.010000000000

> <FSP3>
0.364000000000

> <sLogP>
3.783000000000

> <MW>
359.477000000000

> <Hydrogen-bond Donors (Calculated)>
4

> <Hydrogen-bond Acceptors (Calculated)>
1

> <Hetero Bemis Murcko Rank>
1

> <Hetero Bemis Murcko ID>
116

> <Bemis Murcko Rank>
2

> <Bemis Murcko ID>
37

> <Design Unit ID>
1

> <RotBonds>
3

> <HBD>
2

> <HBA>
4

> <HAC>
27

> <reaction>
270004

> <reagent2>
3898993

> <reagent1>
9554425

> <PAINS>
True

> <Bemis Murcko1 (Substructure)>
False

> <test1 (Substructure)>
False

> <Indole (Substructure)>
False

$$$$
