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 P: -10.5 ± 0.1 E: -9.6 Cl O N H N N H O Cl ejm_31 CC(C)(C)C(=O)Nc1cc(ccn1)NC(=O)c2c(cccc2Cl)Cl P: -7.3 ± 0.1 E: -7.5 Cl O N H N N H O Cl ejm_44 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 P: -9.7 ± 0.1 E: -9.9 Cl O N H N N H O Cl ejm_42 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 P: -10.7 ± 0.1 E: -11.4 Cl O N H N N H O Cl ejm_46 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 P: -10.4 ± 0.1 E: -10.6 Cl O N H N N H O Cl N H ejm_54 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 P: -8.8 ± 0.1 E: -8.3 Cl O N H N N H O Cl ejm_43 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