All displayed values are in kcal/mol
P = Predicted
E = Experimental
Edge trustworthiness red: LT, yellow: MT, blue: HT
Per Node values are ΔGs
Per Edge values are ΔΔGs
CC(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl
CC(C)(C)C(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl
CC(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl->CC(C)(C)C(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl
P: 3.4 ± 0.2
E: 2.1
CCC(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl
CC(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl->CCC(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl
P: 1.1 ± 0.4
E: -0.2
c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl
CC(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl->c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl
P: -0.6 ± 0.1
E: -1.8
CCNC(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl
CC(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl->CCNC(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl
P: 0.3 ± 0.1
E: -1.0
CC(C)C(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl
CC(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl->CC(C)C(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl
P: 1.7 ± 0.1
E: 1.3
CC(C)(C)C(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl->CCC(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl
P: -2.3 ± 0.1
E: -2.4
CC(C)(C)C(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl->c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl
P: -3.3 ± 0.1
E: -3.9
CCC(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl->CCNC(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl
P: -0.2 ± 0.2
E: -0.8
c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl->CCNC(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl
P: -0.2 ± 0.2
E: 0.8
CC(C)C(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl->CC(C)(C)C(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl
P: 1.5 ± 0.2
E: 0.8