energetic treshold = 100.0 nb Monte Carlo steps = 100 nb max of conformations = 10 Chembridge-7804823 1 isomer(s) found: C12(CC3CC(CC(C1)C3)C2)NC(Nc1ccc2OCCOc2c1)=O 10 conformation(s) calculated Chembridge-7262741 1 isomer(s) found: C([C@@H]1CCC[N@@H+](C1)Cc1cc(ccc1O)Br)(N(Cc1ccccc1)C)=O 10 conformation(s) calculated Specs-AP-501/43091463 1 isomer(s) found: c1(c(c(nn1C)CCC)Cl)C(Nc1ccc(cc1)C(c1ccc(cc1)Cl)=O)=O 10 conformation(s) calculated Ambinter-7215700241 1 isomer(s) found: n1(c(nnc1SCC(c1c(cc(cc1)Cl)Cl)=O)c1cc(c(c(c1)OC)OC)OC)C 10 conformation(s) calculated Chembridge-6078523 1 isomer(s) found: S([C@@H](CC(c1ccc(cc1)Cl)=O)c1ccccc1)(c1ccc(cc1)C)(=O)=O 10 conformation(s) calculated Chembridge-6413136 1 isomer(s) found: S(c1ccc(c2c1cccc2)Cl)(Oc1ccc(cc1)NC(=O)C)(=O)=O 10 conformation(s) calculated Chembridge-6998789 1 isomer(s) found: S(c1c(cc(c(c1)Cl)OC)Cl)(N(CC)CC)(=O)=O 10 conformation(s) calculated Ambinter-BESP0000395 1 isomer(s) found: C(c1c(cccc1)I)(O[C@@H](C[N@@H+](Cc1ccccc1)C)C)=O 10 conformation(s) calculated Ambinter-YAKV0000634 1 isomer(s) found: o1c(nnc1SCC(c1ccc(cc1)Cl)=O)c1ccc(cc1)C 10 conformation(s) calculated Ambinter-CTI-STOL-0000025 1 isomer(s) found: C=1([C@@H](NC(NC1C)=S)c1c(ccc(c1)OC)OC)C(Nc1c(c(ccc1)C)C)=O 10 conformation(s) calculated Specs-AG-690/36160018 1 isomer(s) found: c1(c(c(nc(c1C#N)N)OC)C#N)c1ccccc1OCC 7 conformation(s) calculated Ambinter-CTI-AZAM-0001579 2 isomer(s) found: C(C(N1CCCCC1)=O)(=Cc1cc(c(cc1)[N@@H]CC(N1CCCC1)=O)OCC)C#N C(C(N1CCCCC1)=O)(=Cc1cc(c(cc1)[N@H]CC(N1CCCC1)=O)OCC)C#N 20 conformation(s) calculated Specs-AK-968/12119676 1 isomer(s) found: C=1([C@@H](C=2C(CCCC2NC1C)=O)c1ccc(cc1)Br)C(=O)OCCc1ccccc1 10 conformation(s) calculated Specs-AE-848/13198116 1 isomer(s) found: c1(scc(c1C(=O)OCC)c1ccc(cc1)Cl)NC(C(C)(C)C)=O 10 conformation(s) calculated Ambinter-A2337/0098647 4 isomer(s) found: C([N@H]c1ccc(cc1)OC)(=S)[N@@H]C[C@@H]1OCCC1 C([N@H]c1ccc(cc1)OC)(=S)[N@H]C[C@@H]1OCCC1 C([N@@H]c1ccc(cc1)OC)(=S)[N@@H]C[C@@H]1OCCC1 C([N@@H]c1ccc(cc1)OC)(=S)[N@H]C[C@@H]1OCCC1 40 conformation(s) calculated Ambinter-A1661/0070781 1 isomer(s) found: C1(=C(NC2=C([C@@H]1c1ccc(cc1)N(CC)CC)C(CCC2)=O)C)C(OCc1ccccc1)=O 10 conformation(s) calculated Chembridge-7587741 1 isomer(s) found: N1(C(c2ccc(cc2C1=O)C(Nc1ccc(cc1C(=O)[O-])O)=O)=O)CCC 10 conformation(s) calculated Specs-AN-979/15447015 1 isomer(s) found: c1(c(c(c(c(c1F)F)Oc1ccccc1NC(c1cccs1)=O)F)F)Oc1ccccc1NC(c1cccs1)=O 10 conformation(s) calculated Ambinter-A2238/0094227 1 isomer(s) found: CCOC(c1ccc(cc1)c1oc(cc1)c1c(c(n2c(c1C#N)nc1c2cccc1)N)C#N)=O 10 conformation(s) calculated Chembridge-5132953 1 isomer(s) found: O([C@@H]([C@@H]1C[C@@H]2[C@@H](C[N@@H+]1CC2)C=C)c1ccnc2c1cccc2)C(C1CC1)=O 10 conformation(s) calculated Ambinter-VGN049562 2 isomer(s) found: c1(c(cc(cc1C)[C@@H](C[NH+]1CC[NH2+]CC1)O)C)OCc1ccccc1 xxxxxxxxAxxxxxxxxxxxxxxxx c1(c(cc(cc1C)[C@@H](C[NH+]1CC[NH2+]CC1)O)C)OCc1ccccc1 xxxxxxxxExxxxxxxxxxxxxxxx 20 conformation(s) calculated Chembridge-5710668 1 isomer(s) found: c1(c2c([nH]c(n1)=O)ccc(c2)Cl)c1ccc(cc1)Cl 2 conformation(s) calculated Ambinter-ALBK0007714 1 isomer(s) found: C(Nc1cc(ccc1)C(=O)[O-])(c1ccc(cc1)C)=O 10 conformation(s) calculated Chembridge-9018865 1 isomer(s) found: C(Nc1ccccc1C#N)([C@@H](Oc1cc(ccc1C)C)C)=O 10 conformation(s) calculated Chembridge-5806572 1 isomer(s) found: n1(c(nc2sc3c(c2c1=O)CCCC3)SCc1ccccc1)CC(=C)C 10 conformation(s) calculated Chembridge-5458439 1 isomer(s) found: C(C[NH+](C)C)(C[NH2+][C@@H]1CCC[C@@H](C1)C)(C)C 10 conformation(s) calculated Chembridge-5919909 1 isomer(s) found: C1(=C(N(C(C1=Cc1ccccc1Cl)=O)Cc1ccccc1)C)C(=O)OC 10 conformation(s) calculated Chembridge-6304902 1 isomer(s) found: n1(cnnc1SCC(Nc1ccc(cc1)OC)=O)C 10 conformation(s) calculated Chembridge-7131758 1 isomer(s) found: N1(C(c2ccccc2C1=O)=O)CCc1nc2c(c(n1c1ccc(cc1)F)=O)cccc2 10 conformation(s) calculated Ambinter-0114390400 1 isomer(s) found: c12c(cc(c3cccc(c13)C(N2)=O)Cl)Cl 1 conformation(s) calculated Chembridge-5874226 1 isomer(s) found: N1(C(C(SC1=S)=Cc1ccc(c(c1)Cl)Cl)=O)C(C)C 6 conformation(s) calculated Ambinter-VGN040452 1 isomer(s) found: N1[C@@H](Cc2c1ccc(c2)Cl)c1cc(c(cc1)OC)F 6 conformation(s) calculated Ambinter-0105020080 2 isomer(s) found: N1(C(SC(C1=O)=Cc1ccc(cc1)Cl)=O)CC(NN1CC[NH+](CC1)C)=O xxxxxxxxxxxxxxxxxxxxxxxxAx N1(C(SC(C1=O)=Cc1ccc(cc1)Cl)=O)CC(NN1CC[NH+](CC1)C)=O xxxxxxxxxxxxxxxxxxxxxxxxEx 20 conformation(s) calculated Chembridge-6205803 1 isomer(s) found: N1(CCN(CC1)c1ccc(cc1)NC(c1cccc(c1)Br)=O)C(=O)C 10 conformation(s) calculated Specs-AQ-750/42210767 2 isomer(s) found: S([N@@H]c1ccc(cc1)C(Nc1ccc2sc(nc2c1)C)=O)(c1cccc(c1)Cl)(=O)=O S([N@H]c1ccc(cc1)C(Nc1ccc2sc(nc2c1)C)=O)(c1cccc(c1)Cl)(=O)=O 20 conformation(s) calculated Ambinter-A2270/0095660 2 isomer(s) found: COc1ccc(cc1)[C@@H]1C=C(C(N1c1ccc(cc1)C)=O)[N@@H]c1ccc(cc1)C COc1ccc(cc1)[C@@H]1C=C(C(N1c1ccc(cc1)C)=O)[N@H]c1ccc(cc1)C 20 conformation(s) calculated Chembridge-5259331 1 isomer(s) found: c12[nH]c3ccccc3c1CC[N@@H+](C2)Cc1cccc(c1)OC 10 conformation(s) calculated Ambinter-7112880045 1 isomer(s) found: c1(c(sc2c1CCCC2)NC(c1sccc1)=O)C(Nc1cc(ccc1)C)=O 10 conformation(s) calculated Chembridge-9000929 1 isomer(s) found: S([N@@](CC(=O)NC)CC)(c1ccc(cc1)OC)(=O)=O 10 conformation(s) calculated Ambinter-7015410151 1 isomer(s) found: N1(C(c2c(C1=O)cccc2)=O)[C@@H](C(OCC(Nc1c(cc(cc1)C)C)=O)=O)Cc1ccccc1 10 conformation(s) calculated Ambinter-7713970079 2 isomer(s) found: C(=Cc1cc(c(cc1)OC(c1cc(c(cc1)[N@@](O)=O)C)=O)OC)(C(=O)OC)C#N C(=Cc1cc(c(cc1)OC(c1cc(c(cc1)[N@](O)=O)C)=O)OC)(C(=O)OC)C#N 20 conformation(s) calculated Chembridge-7114360 2 isomer(s) found: N1(C(C(C(=N1)C)=C[N@@H]c1sc2CCCc2c1C(=O)OCC)=O)c1ccc(cc1)C N1(C(C(C(=N1)C)=C[N@H]c1sc2CCCc2c1C(=O)OCC)=O)c1ccc(cc1)C 20 conformation(s) calculated Ambinter-A1894/0079508 1 isomer(s) found: C1([C@@H]2[C@@H]1[C@@H]1C[C@@H]2CC1)C(Nc1c(cccc1)OC)=O 8 conformation(s) calculated Chembridge-7094974 1 isomer(s) found: n1c2c(oc1c1cccc(c1)F)ccc(c2)Cl 2 conformation(s) calculated Chembridge-7656738 1 isomer(s) found: n1c(c2c(c(n1CCC(=O)OC)=O)cccc2)c1ccc(cc1)C 10 conformation(s) calculated Chembridge-6731766 1 isomer(s) found: S([N@@](CC(N1CCN(CC1)c1ccccc1)=O)Cc1ccc(cc1)C)(c1ccc(cc1)C)(=O)=O 10 conformation(s) calculated Ambinter-0109770770 1 isomer(s) found: c1(c(c2c(s1)CCC2)C(=O)OCC)NC(=O)NN 10 conformation(s) calculated Chembridge-7967887 2 isomer(s) found: C(NC1CC([NH2+]C(C1)(C)C)(C)C)(c1ccccc1CCc1ccccc1)=O xAxxxxxxxxxxxxxxxxxxxxxxxxx C(NC1CC([NH2+]C(C1)(C)C)(C)C)(c1ccccc1CCc1ccccc1)=O xExxxxxxxxxxxxxxxxxxxxxxxxx 20 conformation(s) calculated Specs-AK-968/41923816 2 isomer(s) found: S(c1ccc(s1)Cl)([N@@H]c1ccc(cc1)Br)(=O)=O S(c1ccc(s1)Cl)([N@H]c1ccc(cc1)Br)(=O)=O 20 conformation(s) calculated Ambinter-7214160159 1 isomer(s) found: n1(c(nnc1SCC(=O)c1ccccc1)c1cc2c(cc1)OCO2)CC=C 10 conformation(s) calculated Ambinter-APAV0029342 1 isomer(s) found: n1(cc(c2c1ccc(c2)Br)C=O)CC(Nc1cc(ccc1C)Cl)=O 10 conformation(s) calculated Chembridge-5994423 2 isomer(s) found: S(N1CC[NH+](CC1)Cc1ccc(c(c1)Br)OC)(c1ccc(cc1)C)(=O)=O xxxxxxxAxxxxxxxxxxxxxxxxxx S(N1CC[NH+](CC1)Cc1ccc(c(c1)Br)OC)(c1ccc(cc1)C)(=O)=O xxxxxxxExxxxxxxxxxxxxxxxxx 20 conformation(s) calculated Specs-AG-690/11972608 1 isomer(s) found: c1(sc(c(c1C(=O)OCC)C)C(Nc1cccc(c1)OC)=O)NC(=O)c1ccccc1 10 conformation(s) calculated Ambinter-CTI-SHAB-0003158 1 isomer(s) found: n1(c(n(nc1CNC(c1c(cccc1)C)=O)CC(Nc1nc(cs1)c1ccccc1)=O)=S)CC 10 conformation(s) calculated Chembridge-7758612 1 isomer(s) found: c1(c(cc(s1)NC(=O)COc1ccc(cc1)C(C)C)C)C(=O)OCC 10 conformation(s) calculated Ambinter-VGN059696 1 isomer(s) found: n1c(csc1C[NH3+])c1cc(c(cc1)OCC)Cl 10 conformation(s) calculated Ambinter-FNG0035248 1 isomer(s) found: C(N1CCN(CC1)c1cc(ccc1)Cl)(=S)SCCC(Nc1c(cccc1)Cl)=O 10 conformation(s) calculated Ambinter-A3607/0152871 1 isomer(s) found: C(Nc1c2c(ccc1)cccc2)(Nc1ccc(cc1)OCC(N1CCOCC1)=O)=O 10 conformation(s) calculated Ambinter-ALBK0003590 2 isomer(s) found: N1(C(c2c(C1=O)cccc2[N@@](O)=O)=O)c1cc(ccc1)C(O[C@@H](C(=O)c1ccccc1)C)=O N1(C(c2c(C1=O)cccc2[N@](O)=O)=O)c1cc(ccc1)C(O[C@@H](C(=O)c1ccccc1)C)=O 20 conformation(s) calculated Chembridge-6516331 1 isomer(s) found: c1(cn(nc1c1cccnc1)c1ccccc1)C(OCC(C)C)=O 10 conformation(s) calculated Ambinter-FNG0026724 2 isomer(s) found: [N@@](c1cc(c(cc1)NC(=O)CSC(N1CCN(CC1)c1c(cccc1)F)=S)C)(O)=O [N@](c1cc(c(cc1)NC(=O)CSC(N1CCN(CC1)c1c(cccc1)F)=S)C)(O)=O 20 conformation(s) calculated Chembridge-7929237 2 isomer(s) found: S(c1ccc(c(c1)OC)Br)([N@@H]Cc1cccnc1)(=O)=O S(c1ccc(c(c1)OC)Br)([N@H]Cc1cccnc1)(=O)=O 20 conformation(s) calculated Ambinter-FNG0031704 1 isomer(s) found: c1(nc2c(s1)cccc2)NC([C@@H](SC(N1C[C@@H](C[C@@H](C1)C)C)=S)C)=O 10 conformation(s) calculated Ambinter-YAKV0001813 1 isomer(s) found: C(c1ccc(cc1)[C@@H](CC)C)(CSc1ccccc1)=O 10 conformation(s) calculated Chembridge-6676413 1 isomer(s) found: C1(=C(NC(N[C@@H]1c1ccc(cc1OC)OC)=O)C)C(Nc1ccc(c(c1)F)F)=O 10 conformation(s) calculated Ambinter-F1105-0029 1 isomer(s) found: C1(N(C(c2c1c(ccc2)NC(c1c(cc(cc1)Cl)Cl)=O)=O)C)=O 8 conformation(s) calculated Chembridge-6952235 2 isomer(s) found: [N@@](c1ccc(c(c1)Cl)C(Oc1c(cccc1C=O)OC)=O)(O)=O [N@](c1ccc(c(c1)Cl)C(Oc1c(cccc1C=O)OC)=O)(O)=O 20 conformation(s) calculated Ambinter-A3625/0153742 1 isomer(s) found: c12c(n(c3c(c2OC(=C([C@@H]1c1c(cc(cc1)Cl)Cl)C#N)N)cccc3)C)=O 3 conformation(s) calculated Ambinter-5110090030 1 isomer(s) found: c1(c(c(c(cn1)Cl)Cl)Cl)C(=O)N 1 conformation(s) calculated Chembridge-5132363 2 isomer(s) found: c1(cnn(c1C(Nc1ccccc1C#N)=O)C)[N@@](O)=O c1(cnn(c1C(Nc1ccccc1C#N)=O)C)[N@](O)=O 20 conformation(s) calculated Ambinter-APAV0024697 1 isomer(s) found: N1(C(SC(C1=O)=Cc1cc(cs1)Br)=O)C(C)C 6 conformation(s) calculated Ambinter-VIKN0007353 1 isomer(s) found: C1(=NC(C(O1)=O)=Cc1c(cccc1)O[C@@H](CC)C)c1c(cccc1)C 10 conformation(s) calculated Specs-AN-329/41609915 1 isomer(s) found: S(N1CCCC1)(c1ccc(cc1)NC(=O)COc1ccc(cc1Br)CC)(=O)=O 10 conformation(s) calculated Ambinter-VGN021165 2 isomer(s) found: n1c(ccc2c1cccc2)[C@@H](c1cc(ccc1)C)[NH+]1CC[NH2+]CC1 xxxxxxxxxxAxxxxxxxxxxxxx n1c(ccc2c1cccc2)[C@@H](c1cc(ccc1)C)[NH+]1CC[NH2+]CC1 xxxxxxxxxxExxxxxxxxxxxxx 20 conformation(s) calculated Chembridge-7230421 2 isomer(s) found: c1(cc(ccc1NC(CC(c1ccccc1)c1ccccc1)=O)OCC)[N@@](O)=O c1(cc(ccc1NC(CC(c1ccccc1)c1ccccc1)=O)OCC)[N@](O)=O 20 conformation(s) calculated Ambinter-A0166/0007472 2 isomer(s) found: CN(N=Cc1oc(cc1)c1ccc(cc1)[N@@](O)=O)C CN(N=Cc1oc(cc1)c1ccc(cc1)[N@](O)=O)C 20 conformation(s) calculated Specs-AB-323/13887107 4 isomer(s) found: [N@](c1ccccc1[N@@H][C@@H]1O[C@@H]([C@@H]([C@@H]([C@@H]1O)O)O)CO)(O)=O [N@](c1ccccc1[N@H][C@@H]1O[C@@H]([C@@H]([C@@H]([C@@H]1O)O)O)CO)(O)=O [N@@](c1ccccc1[N@@H][C@@H]1O[C@@H]([C@@H]([C@@H]([C@@H]1O)O)O)CO)(O)=O [N@@](c1ccccc1[N@H][C@@H]1O[C@@H]([C@@H]([C@@H]([C@@H]1O)O)O)CO)(O)=O 40 conformation(s) calculated Chembridge-7917350 2 isomer(s) found: [N@@](c1cccc(c1C)C(N1CCN(CC1)c1cc(ccc1C)C)=O)(O)=O [N@](c1cccc(c1C)C(N1CCN(CC1)c1cc(ccc1C)C)=O)(O)=O 20 conformation(s) calculated Chembridge-5268060 4 isomer(s) found: [N@@](c1ccc(cc1)N1CC[NH+](CC1)Cc1ccc(c(c1)C)OC)(O)=O xxxxxxxxxxxxxAxxxxxxxxxxx [N@@](c1ccc(cc1)N1CC[NH+](CC1)Cc1ccc(c(c1)C)OC)(O)=O xxxxxxxxxxxxxExxxxxxxxxxx [N@](c1ccc(cc1)N1CC[NH+](CC1)Cc1ccc(c(c1)C)OC)(O)=O xxxxxxxxxxxxxAxxxxxxxxxxx [N@](c1ccc(cc1)N1CC[NH+](CC1)Cc1ccc(c(c1)C)OC)(O)=O xxxxxxxxxxxxxExxxxxxxxxxx 40 conformation(s) calculated Chembridge-7800035 1 isomer(s) found: C(Nc1ccccc1[C@@H](CC)C)(Nc1ccc(cc1)OCC)=O 10 conformation(s) calculated Specs-AG-690/40638906 2 isomer(s) found: C=1([C@@H](N(C(C1O)=O)CC[NH+]1CCOCC1)c1ccc(cc1)F)C(=O)c1ccccc1 xxxxxxxxAxxxxxxxxxxxxxxxxxxxxx C=1([C@@H](N(C(C1O)=O)CC[NH+]1CCOCC1)c1ccc(cc1)F)C(=O)c1ccccc1 xxxxxxxxExxxxxxxxxxxxxxxxxxxxx 20 conformation(s) calculated Chembridge-7778525 1 isomer(s) found: C(c1cccc(c1)NC(=O)COc1ccccc1Cl)(=O)c1ccccc1 10 conformation(s) calculated Chembridge-6673187 2 isomer(s) found: S([N@@H]c1cc(c(c(c1C)C)O)Br)(=O)(=O)c1ccccc1 S([N@H]c1cc(c(c(c1C)C)O)Br)(=O)(=O)c1ccccc1 20 conformation(s) calculated Chembridge-6953335 1 isomer(s) found: C1(=C(NC(N[C@@H]1c1c(cccc1Cl)Cl)=S)C)C(Nc1ccc(c(c1)F)F)=O 10 conformation(s) calculated Chembridge-6174348 1 isomer(s) found: S(Oc1ccc(cc1OCC)C=Nn1cnnc1)(c1ccc(cc1)C)(=O)=O 10 conformation(s) calculated Chembridge-6876347 1 isomer(s) found: S([N@@](CC(N1CCN(CC1)C(=O)OCC)=O)Cc1ccc(cc1)Cl)(=O)(=O)c1ccccc1 10 conformation(s) calculated Chembridge-7501406 2 isomer(s) found: S(N1CCC(CC1)C(=O)N)(c1ccc(c(c1)C)OC)(=O)=O xxxxxxxAxxxxxxxxxxxxx S(N1CCC(CC1)C(=O)N)(c1ccc(c(c1)C)OC)(=O)=O xxxxxxxExxxxxxxxxxxxx 16 conformation(s) calculated Ambinter-0103540072 1 isomer(s) found: C(N1CCCCC1)(C=Cc1ccc(cc1)Cl)=O 7 conformation(s) calculated Specs-AG-205/36655002 1 isomer(s) found: c12c(nc(c(c1c1ccc(cc1)Br)C#N)N)CC[N@@H+](C2)C 2 conformation(s) calculated Specs-AG-690/40125018 1 isomer(s) found: c1(c([nH]c2ccccc2c1O)=O)C(Nc1ccc(cc1)OCC)=O 10 conformation(s) calculated Chembridge-6511076 2 isomer(s) found: N1(C(NC(C(C1=O)=Cc1ccc(c(c1)OC)OCC)=O)=O)C1CCCCC1 Axxxxxxxxxxxxxxxxxxxxxxxxxx N1(C(NC(C(C1=O)=Cc1ccc(c(c1)OC)OCC)=O)=O)C1CCCCC1 Exxxxxxxxxxxxxxxxxxxxxxxxxx 20 conformation(s) calculated Chembridge-5889264 1 isomer(s) found: N1(C(C(SC1=S)=CC=Cc1ccccc1Cl)=O)C 4 conformation(s) calculated Ambinter-YAKV0002324 1 isomer(s) found: C(N1CCCC1)(=S)SCCC(Nc1c(cccc1)Cl)=O 10 conformation(s) calculated Specs-AK-968/12342097 1 isomer(s) found: c1(sc(c(n1)C)C(=O)C)NC(c1ccc(o1)Br)=O 8 conformation(s) calculated Specs-AH-487/42919182 1 isomer(s) found: N#Cc1ccccc1COc1ccc(cc1)C=CC(=O)[O-] 10 conformation(s) calculated Chembridge-9003981 1 isomer(s) found: S([N@@](C[C@@H]1COc2ccccc2O1)CC)(=O)(=O)c1ccccc1 10 conformation(s) calculated Ambinter-A2473/0105022 1 isomer(s) found: c1(nc2c(o1)cccc2)SCc1ccc(cc1)C(=O)[O-] 10 conformation(s) calculated Chembridge-7233929 1 isomer(s) found: c1(sc(c(c1C(=O)OCC)C)C(=O)C)NC(c1c(cccc1OC)OC)=O 10 conformation(s) calculated Chembridge-7243855 1 isomer(s) found: C(Nc1ccc(cc1)CC)([C@@H](Oc1ccccc1)CC)=O 10 conformation(s) calculated Specs-AN-329/40529359 2 isomer(s) found: [N@@](c1cccc(c1C)NC(C(c1ccccc1)c1ccccc1)=O)(O)=O [N@](c1cccc(c1C)NC(C(c1ccccc1)c1ccccc1)=O)(O)=O 20 conformation(s) calculated Chembridge-6575589 1 isomer(s) found: N#Cc1ccc(cc1)NC(=O)COc1ccccc1Cl 10 conformation(s) calculated Chembridge-7191143 [ERROR] some energy parameters may be missing (is the molecule ADME/tox compliant?) Ambinter-VGN060112 1 isomer(s) found: n1c(csc1C[NH2+]C)C1CC1 10 conformation(s) calculated Chembridge-7998560 2 isomer(s) found: S([N@@H]c1ccccc1Cl)(Cc1ccccc1Cl)(=O)=O S([N@H]c1ccccc1Cl)(Cc1ccccc1Cl)(=O)=O 20 conformation(s) calculated Specs-AG-690/10005045 2 isomer(s) found: N1([C@@H](C[C@@H](c2c1cccc2)[N@@H]c1ccccc1)C)C(COc1ccccc1Cl)=O N1([C@@H](C[C@@H](c2c1cccc2)[N@H]c1ccccc1)C)C(COc1ccccc1Cl)=O 20 conformation(s) calculated Chembridge-7936045 1 isomer(s) found: C(c1ccc(cc1)COc1ccc(cc1)C(=O)CC)(=O)c1ccccc1 10 conformation(s) calculated Chembridge-6247351 2 isomer(s) found: [N@@](c1c(ccc(c1)C(Nc1cccc(c1)C(=O)C)=O)OCC)(O)=O [N@](c1c(ccc(c1)C(Nc1cccc(c1)C(=O)C)=O)OCC)(O)=O 20 conformation(s) calculated Ambinter-7211760074 2 isomer(s) found: n1c(scc1c1ncccc1)[N@@H]c1ccc(cc1)N(C)C n1c(scc1c1ncccc1)[N@H]c1ccc(cc1)N(C)C 20 conformation(s) calculated Chembridge-7769055 1 isomer(s) found: n1(nnnc1SCC(Nc1c(ccc(c1)Cl)OC)=O)c1ccc(cc1)C(=O)[O-] 10 conformation(s) calculated Chembridge-7743324 1 isomer(s) found: C(c1ccccc1OCC(c1ccc(cc1)Cl)=O)(Nc1cccc(c1)C)=O 10 conformation(s) calculated Ambinter-VGN052385 1 isomer(s) found: n1(c2c(c(n1)Cc1sccc1)CCN2)c1cc2c(cc1)OCCO2 10 conformation(s) calculated Specs-AP-853/42160679 1 isomer(s) found: c1(sc2ccccc2n1)SCC(c1ccc(cc1)NC(=O)C)=O 10 conformation(s) calculated Chembridge-6647944 1 isomer(s) found: c1(sc(c(n1)c1ccc(cc1)C)C)NC(=O)CCc1ccccc1 10 conformation(s) calculated Chembridge-6285199 1 isomer(s) found: n1c2c(n(c1C)CCOc1cccc(c1)C)cccc2 10 conformation(s) calculated Ambinter-0103420015 1 isomer(s) found: c1(c(ccc(c1)C)C(C)C)OCC(Nc1c(cc(cc1)C)Br)=O 10 conformation(s) calculated Chembridge-9026750 1 isomer(s) found: n1c(ccc([nH]1)=O)c1ccc(c(c1)C)C 2 conformation(s) calculated Ambinter-A3609/0152988 2 isomer(s) found: S(c1cc(ccc1OC)OC)([N@@H]c1cc2c(cc1OC)c1c(o2)cccc1)(=O)=O S(c1cc(ccc1OC)OC)([N@H]c1cc2c(cc1OC)c1c(o2)cccc1)(=O)=O 20 conformation(s) calculated Ambinter-7010170591 1 isomer(s) found: c1(c(cccc1)C(C)C)NC(=O)COc1c(cccc1)Br 10 conformation(s) calculated Chembridge-7342863 1 isomer(s) found: c1(cc(cc(c1C)C)C)OCC(Nc1ccccc1OCC)=O 10 conformation(s) calculated Specs-AH-487/41660788 1 isomer(s) found: N1(C(C(SC1=O)=Cc1c2c(n(c1)CC)cccc2)=O)CC 10 conformation(s) calculated Ambinter-A3309/0140629 2 isomer(s) found: c12C(C[C@@H](Cc1[nH]c(c2C)C(OC1CCCCCC1)=O)c1c(ccc(c1)OC)OC)=O xxxxxxxxxxxAxxxxxxxxxxxxxxxxxxx c12C(C[C@@H](Cc1[nH]c(c2C)C(OC1CCCCCC1)=O)c1c(ccc(c1)OC)OC)=O xxxxxxxxxxxExxxxxxxxxxxxxxxxxxx 20 conformation(s) calculated Ambinter-0114300049 2 isomer(s) found: c12ncnc(c2c2c(s1)CCCC2)[N@@H]CC(C)C c12ncnc(c2c2c(s1)CCCC2)[N@H]CC(C)C 20 conformation(s) calculated Chembridge-7916225 2 isomer(s) found: S([N@@](CC(=O)[O-])c1ccc(c(c1)C)Br)(=O)(=O)C S([N@](CC(=O)[O-])c1ccc(c(c1)C)Br)(=O)(=O)C 20 conformation(s) calculated Ambinter-CTI-KKOL-0001675 1 isomer(s) found: n1(c(nnc1COc1c(cccc1)C)SCC(Nc1ccc(cc1)C(=O)OC)=O)C 10 conformation(s) calculated Ambinter-0109210046 1 isomer(s) found: c1(nc2c(s1)cccc2)SCC(=O)OC(C)C 10 conformation(s) calculated Ambinter-7017720024 1 isomer(s) found: c1(c(cccc1Cl)NC(=O)COc1c(cc(cc1)C=O)OC)Cl 10 conformation(s) calculated Ambinter-FNG0029410 1 isomer(s) found: c1(c(scc1c1ccccc1)NC(=O)CSC(N1C[C@@H](CCC1)C)=S)C#N 10 conformation(s) calculated Ambinter-VGN021404 4 isomer(s) found: c1(c(ccc(c1)C[NH+]1CCC(CC1)C(=O)[O-])OC)C(C)(C)C xxxxxxAxxxxxxAxxxxxxxx c1(c(ccc(c1)C[NH+]1CCC(CC1)C(=O)[O-])OC)C(C)(C)C xxxxxxAxxxxxxExxxxxxxx c1(c(ccc(c1)C[NH+]1CCC(CC1)C(=O)[O-])OC)C(C)(C)C xxxxxxExxxxxxAxxxxxxxx c1(c(ccc(c1)C[NH+]1CCC(CC1)C(=O)[O-])OC)C(C)(C)C xxxxxxExxxxxxExxxxxxxx 40 conformation(s) calculated Specs-AK-968/12117441 1 isomer(s) found: c1(sc2CCCCCc2c1C(=O)OC)NC(=O)COc1ccc(cc1Cl)Cl 10 conformation(s) calculated Ambinter-CTI-IABR-0000369 1 isomer(s) found: C(c1occc1)(Sc1ccc(cc1)Oc1ccc(cc1)SC(c1occc1)=O)=O 10 conformation(s) calculated Chembridge-5226915 2 isomer(s) found: c1(ccc(s1)C=Nc1ccc(cc1)C#N)[N@@](O)=O c1(ccc(s1)C=Nc1ccc(cc1)C#N)[N@](O)=O 8 conformation(s) calculated Specs-AN-742/37279028 1 isomer(s) found: C(Oc1ccccc1C)(C(=O)OC)=COC 8 conformation(s) calculated Chembridge-5705428 1 isomer(s) found: c1(c2c([nH]c1)cccc2)C1[NH+]2CC3(C[NH+]1CC(C2)(C)C3=O)C 3 conformation(s) calculated Ambinter-7013892056 1 isomer(s) found: c1(c(cccc1)NC(C=C(C)C)=O)C(=O)N 4 conformation(s) calculated Chembridge-7646368 2 isomer(s) found: C12(CC3CC(CC(C1)C3)C2)[C@@H]([N@@H]C(N1CCN(CC1)c1ccc(cc1)OC)=S)C C12(CC3CC(CC(C1)C3)C2)[C@@H]([N@H]C(N1CCN(CC1)c1ccc(cc1)OC)=S)C 20 conformation(s) calculated Ambinter-0107210382 1 isomer(s) found: C(Nc1ccc(cc1)Cl)(NCc1c(cccc1)Cl)=O 10 conformation(s) calculated Specs-AG-670/12355021 1 isomer(s) found: C(Nc1cccnc1)(c1ccc(cc1)OC(C)C)=O 10 conformation(s) calculated Ambinter-CTI-AZAM-0001847 1 isomer(s) found: c1(c(cc(cc1OC)C=O)Br)OCc1ccccc1 6 conformation(s) calculated Chembridge-7787393 1 isomer(s) found: S(C(=Cc1c2c(n(c1)Cc1cccc(c1)C(=O)OC)cccc2)C#N)(=O)(=O)c1ccccc1 10 conformation(s) calculated Specs-AK-968/12162050 1 isomer(s) found: c1(sc2CCCCCCc2c1C#N)NC([C@@H](Oc1ccc(cc1Cl)Cl)C)=O 10 conformation(s) calculated Ambinter-CTI-ABK1-0005722 2 isomer(s) found: [N@@](c1ccc(cc1)C(Nc1c(cccc1)C(O[C@@H](C(c1cc(ccc1)Cl)=O)C)=O)=O)(O)=O [N@](c1ccc(cc1)C(Nc1c(cccc1)C(O[C@@H](C(c1cc(ccc1)Cl)=O)C)=O)=O)(O)=O 20 conformation(s) calculated Ambinter-A2302/0097042 2 isomer(s) found: C(c1cc2c(cc1)OCO2)(NC1CCCCC1)=O xxxxxxxxxxAxxxxxxx C(c1cc2c(cc1)OCO2)(NC1CCCCC1)=O xxxxxxxxxxExxxxxxx 17 conformation(s) calculated Ambinter-YAKV0000346 1 isomer(s) found: c1(oc(nn1)SCC(c1c(c(cc(c1C)C)C)C)=O)c1occc1 10 conformation(s) calculated Ambinter-VIKN0010114 1 isomer(s) found: N1=C(OC(C1=Cc1ccc(cc1)OC)=O)c1ccc(cc1)I 8 conformation(s) calculated Specs-AE-848/37018035 1 isomer(s) found: c1(sc2CCCCc2c1C(=O)OCC)NC(c1ccc(cc1)N1C(CCC1=O)=O)=O 10 conformation(s) calculated Chembridge-7837673 4 isomer(s) found: S([N@](CC(Nc1ccccc1SC)=O)c1cccc(c1)[N@@](O)=O)(=O)(=O)c1ccccc1 S([N@](CC(Nc1ccccc1SC)=O)c1cccc(c1)[N@](O)=O)(=O)(=O)c1ccccc1 S([N@@](CC(Nc1ccccc1SC)=O)c1cccc(c1)[N@@](O)=O)(=O)(=O)c1ccccc1 S([N@@](CC(Nc1ccccc1SC)=O)c1cccc(c1)[N@](O)=O)(=O)(=O)c1ccccc1 40 conformation(s) calculated Ambinter-BB7411540075 2 isomer(s) found: C1(=C(C(N(C1=O)c1ccc(cc1)C)=O)Cl)[N@@H]c1ccc(cc1)S(=O)(=O)N C1(=C(C(N(C1=O)c1ccc(cc1)C)=O)Cl)[N@H]c1ccc(cc1)S(=O)(=O)N 20 conformation(s) calculated Ambinter-7011530045 1 isomer(s) found: c12c3CCCCc3sc2ncn(c1=O)C 1 conformation(s) calculated Ambinter-CTI-IABR-0000312 1 isomer(s) found: N#Cc1c(ccc(c1)Oc1c(cc(cc1)c1cc(ccc1)C)C)C#N 4 conformation(s) calculated Ambinter-A2126/0089251 1 isomer(s) found: c1(n(nnn1)c1ccccc1)S[C@@H](C(=O)OCC)C 10 conformation(s) calculated Ambinter-7114090048 1 isomer(s) found: n12[C@@H](C(=C(Nc2nc(n1)c1ccccc1)C)C(=O)OCC)c1c(cccc1)OC 10 conformation(s) calculated Chembridge-6374676 1 isomer(s) found: N1C(C(SC1=S)=Cc1cccc(c1OC)OCC)=O 4 conformation(s) calculated Ambinter-A3437/0145885 1 isomer(s) found: c1(c(nc(cc1C)C)SCC(=C)C)C#N 6 conformation(s) calculated Ambinter-0149760003 1 isomer(s) found: c1(c(n(ncc1N1CCCCCC1)c1ccccc1)=O)Cl 4 conformation(s) calculated Chembridge-6439335 4 isomer(s) found: S([N@@](CC(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)=O)c1c(ccc(c1)OC)OC)(=O)(=O)C xxxxxxxxxxAxxxxxxxxxxxxxxxxxxxxxxxxxx S([N@@](CC(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)=O)c1c(ccc(c1)OC)OC)(=O)(=O)C xxxxxxxxxxExxxxxxxxxxxxxxxxxxxxxxxxxx S([N@](CC(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)=O)c1c(ccc(c1)OC)OC)(=O)(=O)C xxxxxxxxxxAxxxxxxxxxxxxxxxxxxxxxxxxxx S([N@](CC(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)=O)c1c(ccc(c1)OC)OC)(=O)(=O)C xxxxxxxxxxExxxxxxxxxxxxxxxxxxxxxxxxxx 40 conformation(s) calculated Chembridge-5430031 2 isomer(s) found: N1(CC[NH+](CC1)Cc1ccc(c2c1cccc2)OC)c1cc(ccc1C)C xxxxxxAxxxxxxxxxxxxxxxxxxxx N1(CC[NH+](CC1)Cc1ccc(c2c1cccc2)OC)c1cc(ccc1C)C xxxxxxExxxxxxxxxxxxxxxxxxxx 19 conformation(s) calculated Ambinter-7014250148 1 isomer(s) found: c1(c(cn[nH]c1=O)N1CCOCC1)Br 2 conformation(s) calculated Specs-AG-670/12464077 1 isomer(s) found: n1(nc2ccc(cc2n1)NC(c1c(c2ccccc2o1)C)=O)c1ccc(cc1)C [ERROR] some energy parameters may be missing (is the molecule ADME/tox compliant?) Chembridge-5647551 2 isomer(s) found: c1(nn(c(c1Cl)C)CC(Nc1ccc(c(c1)OC)OC)=O)[N@@](O)=O c1(nn(c(c1Cl)C)CC(Nc1ccc(c(c1)OC)OC)=O)[N@](O)=O 20 conformation(s) calculated Ambinter-7012180046 2 isomer(s) found: S([N@@H]c1noc(c1)C)(c1ccc(cc1)NC(c1ccc(cc1)OCC)=O)(=O)=O S([N@H]c1noc(c1)C)(c1ccc(cc1)NC(c1ccc(cc1)OCC)=O)(=O)=O 20 conformation(s) calculated Chembridge-6674170 2 isomer(s) found: C(N1CCN(CC1)c1ccccn1)([N@@H]c1ccc(cc1)F)=S C(N1CCN(CC1)c1ccccn1)([N@H]c1ccc(cc1)F)=S 20 conformation(s) calculated Specs-AF-399/13927268 2 isomer(s) found: c1(cc(nc2c1cc(cc2)C)C)[N@@H]c1cccc(c1)C(=O)OCC c1(cc(nc2c1cc(cc2)C)C)[N@H]c1cccc(c1)C(=O)OCC 20 conformation(s) calculated Ambinter-7016220007 1 isomer(s) found: c1(c(c(c(nc1N)OC)C#N)c1cc(c(cc1)OCc1ccc(cc1)C)OC)C#N 10 conformation(s) calculated Chembridge-5798154 2 isomer(s) found: S([N@@H]c1ccc(c(c1)Br)C)(c1ccc(cc1)NC(=O)C)(=O)=O S([N@H]c1ccc(c(c1)Br)C)(c1ccc(cc1)NC(=O)C)(=O)=O 20 conformation(s) calculated Chembridge-6593718 2 isomer(s) found: S([N@@H]c1nc(cc(n1)C)C)(c1ccc(cc1)F)(=O)=O S([N@H]c1nc(cc(n1)C)C)(c1ccc(cc1)F)(=O)=O 20 conformation(s) calculated Ambinter-7013830876 1 isomer(s) found: c12c(n(cnc2sc(c1C)C(=O)OC)Cc1c(cccc1)F)=O 10 conformation(s) calculated Ambinter-0107930447 2 isomer(s) found: c1(c(c2c(s1)C[C@@H](CC2)C)C(=O)OCC)[N@@H]S(=O)(=O)C c1(c(c2c(s1)C[C@@H](CC2)C)C(=O)OCC)[N@H]S(=O)(=O)C 20 conformation(s) calculated Chembridge-6801923 2 isomer(s) found: S([N@@]([C@@H](C(Nc1ccc(c(c1)C)Br)=O)C)c1ccccc1)(=O)(=O)C S([N@]([C@@H](C(Nc1ccc(c(c1)C)Br)=O)C)c1ccccc1)(=O)(=O)C 20 conformation(s) calculated Ambinter-A3340/0141880 1 isomer(s) found: C=1(COc2ccccc2C1)C(N1CCOCC1)=S 4 conformation(s) calculated Chembridge-5939581 1 isomer(s) found: S(N1CCN(CC1)C(c1cccc2c1cccc2)=O)(c1ccc(cc1)OC)(=O)=O 10 conformation(s) calculated Chembridge-5854350 2 isomer(s) found: [N@@](c1ccc(c(c1)OC)NC(=O)COc1ccc(cc1)c1ccccc1)(O)=O [N@](c1ccc(c(c1)OC)NC(=O)COc1ccc(cc1)c1ccccc1)(O)=O 20 conformation(s) calculated Specs-AK-918/13499011 1 isomer(s) found: n1c2c(nc(c1c1ccc(cc1)F)c1ccc(cc1)F)ccc(c2)OC 8 conformation(s) calculated Specs-AH-034/34345059 1 isomer(s) found: c1(sc2cc(ccc2n1)OC)Nc1sc2cc(ccc2n1)OC 10 conformation(s) calculated Specs-AK-968/15255365 1 isomer(s) found: c1(c(c(sc1NC(C=Cc1ccccc1)=O)C)CC)C(OC(C)C)=O 10 conformation(s) calculated Ambinter-APAV0005827 2 isomer(s) found: N1(C(SC(C1=O)=Cc1cc(c(cc1)OCC(=O)[O-])OCC)=S)C1CCCCC1 Axxxxxxxxxxxxxxxxxxxxxxxxxxx N1(C(SC(C1=O)=Cc1cc(c(cc1)OCC(=O)[O-])OCC)=S)C1CCCCC1 Exxxxxxxxxxxxxxxxxxxxxxxxxxx 20 conformation(s) calculated Chembridge-6077134 2 isomer(s) found: S([N@@](c1c(ccc(c1)OC)OC)CC(NCc1ccco1)=O)(=O)(=O)c1ccccc1 S([N@](c1c(ccc(c1)OC)OC)CC(NCc1ccco1)=O)(=O)(=O)c1ccccc1 20 conformation(s) calculated Specs-AQ-390/41639166 1 isomer(s) found: S(N(C(=O)c1ccccc1)c1ccc2oc(c(c2c1)C(=O)OC)C)(c1c(cc(c(c1)C)C)C)(=O)=O 10 conformation(s) calculated Chembridge-5813744 2 isomer(s) found: n1c(csc1C(=C[N@@H]c1ccc(c(c1)C)C)C#N)c1ccc(cc1)F n1c(csc1C(=C[N@H]c1ccc(c(c1)C)C)C#N)c1ccc(cc1)F 20 conformation(s) calculated Ambinter-0129720137 1 isomer(s) found: c12c(ncnc2sc2c1CCCC2)N(CC)CC 8 conformation(s) calculated Ambinter-FNG0035166 1 isomer(s) found: c1(c(scc1c1ccc(cc1)C)NC(CCSC(N1CCCC1)=S)=O)C(=O)OCC 10 conformation(s) calculated Chembridge-7306409 1 isomer(s) found: c1(ncccn1)N1CCN(CC1)C(C=Cc1ccc2OCOc2c1)=O 10 conformation(s) calculated Ambinter-7714300121 2 isomer(s) found: C(Nc1c(cccc1)Cl)(C1SCSCS1)=O Axxxxxxxxxxxxxxx C(Nc1c(cccc1)Cl)(C1SCSCS1)=O Exxxxxxxxxxxxxxx 14 conformation(s) calculated Specs-AG-670/41830265 1 isomer(s) found: C(Nc1cccc(c1)F)([C@@H](Oc1ccc(cc1Cl)Cl)C)=O 10 conformation(s) calculated Ambinter-A2692/0114674 1 isomer(s) found: N1([C@@H](C2=C(Nc3c1cccc3)C[C@@H](CC2=O)c1ccccc1)c1sccc1)C(Cc1ccccc1)=O 10 conformation(s) calculated Ambinter-0139960094 1 isomer(s) found: C1(Nc2c(N1)cccc2)=C(c1c(nc(c(n1)C#N)C#N)N1CCOCC1)C#N 2 conformation(s) calculated Ambinter-A3610/0152998 1 isomer(s) found: c1(c[nH]c2c1cccc2)C[C@@H](C(NC(c1ccccc1)c1ccccc1)=O)NC(=O)C 10 conformation(s) calculated Ambinter-7012320914 2 isomer(s) found: [N@@](c1cc(c(cc1)C)NC(C=Cc1cc(c(cc1)OCc1ccccc1)OC)=O)(O)=O [N@](c1cc(c(cc1)C)NC(C=Cc1cc(c(cc1)OCc1ccccc1)OC)=O)(O)=O 20 conformation(s) calculated Chembridge-5180477 1 isomer(s) found: c1(cc(cc(c1O)C[NH+](C)C)C(c1cc(c(c(c1)C[NH+](C)C)O)C[NH+](C)C)(C)C)C[NH+](C)C 10 conformation(s) calculated Ambinter-0109420034 1 isomer(s) found: c1(c(c(cnn1Cc1ccc(cc1)Br)Cl)Cl)=O 9 conformation(s) calculated Ambinter-7013161540 1 isomer(s) found: c1(c(c2c(s1)C[C@@H](CC2)C)C(=O)OCC)NC(=O)COC(c1cc(c(cc1)C)C)=O 10 conformation(s) calculated Ambinter-0124112197 1 isomer(s) found: N1(C(SC(C1=O)=Cc1oc(cc1)c1c(cccc1)Cl)=S)CCC(=O)[O-] 10 conformation(s) calculated Specs-AK-968/41926511 1 isomer(s) found: c1(c(cnn1C)Cl)C(NC12CC3CC(CC(C1)C3)C2)=O 6 conformation(s) calculated Ambinter-FNG0030137 1 isomer(s) found: C(N1C[C@@H](C[C@@H](C1)C)C)(S[C@@H](C(Nc1c(cc(cc1)Cl)Cl)=O)C)=S 10 conformation(s) calculated Ambinter-APAV0032768 1 isomer(s) found: c1cc(cc2c1OCO2)N=C=S 1 conformation(s) calculated Ambinter-0108890287 1 isomer(s) found: c1(c(cccc1)NC([C@@H](Oc1ccc(cc1)OC)C)=O)C(=O)N 10 conformation(s) calculated Chembridge-7775768 1 isomer(s) found: N1(C[C@@H](CC1=O)C(Nc1ccc(cc1)OCCC)=O)Cc1ccccc1 10 conformation(s) calculated Ambinter-VGN034251 1 isomer(s) found: n1(c2c(c(n1)CCSC)CCCCN2)c1c(cc(cc1)C)C 10 conformation(s) calculated Specs-AM-807/12740297 1 isomer(s) found: C12(CC3CC(CC(C1)C3)C2)c1ccc(c(n1)SCC(Nc1c(cccc1F)F)=O)C#N 10 conformation(s) calculated Chembridge-5210599 1 isomer(s) found: N1(C([C@@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)C3)=O)c1ccccc1 2 conformation(s) calculated Ambinter-APAV0031041 1 isomer(s) found: S([N@@](CC(=O)N)Cc1c(cc(cc1)Cl)Cl)(c1ccc(cc1)Cl)(=O)=O 10 conformation(s) calculated Chembridge-5635396 1 isomer(s) found: C1(C[C@@H]1C(=O)NCCc1ccc(c(c1)OC)OC)(c1ccc(cc1)C)c1ccc(cc1)C 10 conformation(s) calculated Chembridge-7938838 1 isomer(s) found: c12nc(n(c1c(=O)n(c(n2C)=O)C)Cc1ccccc1)N1CCc2ccccc2C1 10 conformation(s) calculated Specs-AK-968/40940932 2 isomer(s) found: c1(cn(nc1C(Nc1ccc(c(c1)Cl)OC)=O)CC)[N@@](O)=O c1(cn(nc1C(Nc1ccc(c(c1)Cl)OC)=O)CC)[N@](O)=O 20 conformation(s) calculated Specs-AK-968/41018724 4 isomer(s) found: C([N@H]c1ccc(cc1)C)(=S)[N@@H]Cc1ccc(cc1)F C([N@H]c1ccc(cc1)C)(=S)[N@H]Cc1ccc(cc1)F C([N@@H]c1ccc(cc1)C)(=S)[N@@H]Cc1ccc(cc1)F C([N@@H]c1ccc(cc1)C)(=S)[N@H]Cc1ccc(cc1)F 40 conformation(s) calculated Chembridge-7303362 1 isomer(s) found: c1(cc(ccc1OC)C)NC(C=Cc1cccs1)=O 10 conformation(s) calculated Chembridge-6703521 1 isomer(s) found: n1(c(cc(n1)C)C)C(COc1ccc(cc1Br)C)=O 10 conformation(s) calculated Ambinter-VGN059299 1 isomer(s) found: n1c(csc1C=O)c1ccc(cc1)Oc1ccccc1 10 conformation(s) calculated Ambinter-ALBK0010191 1 isomer(s) found: N1C(C(c2c1c(ccc2)C)=Nc1ccc(cc1)C(=O)OCCC)=O 10 conformation(s) calculated Chembridge-7986866 1 isomer(s) found: c1(sc2CCCCc2c1C(=O)OC)NC([C@@H](Oc1ccc(cc1)C)C)=O 10 conformation(s) calculated Chembridge-5250013 2 isomer(s) found: S(c1c(ccc(c1)[N@@](O)=O)Cl)(Oc1ccccc1C=O)(=O)=O S(c1c(ccc(c1)[N@](O)=O)Cl)(Oc1ccccc1C=O)(=O)=O 20 conformation(s) calculated Specs-AK-968/40732318 1 isomer(s) found: C=12C([C@@H]([C@@H](CC1NC(C)=C([C@@H]2c1cnc2ccccc2n1)C(=O)OCC)c1ccccc1)C(=O)OCC)=O 10 conformation(s) calculated Specs-AG-690/11633933 1 isomer(s) found: C(c1cccnc1)(Nc1ccc(cc1)CC)=O 10 conformation(s) calculated Chembridge-7953835 1 isomer(s) found: c12n(c3ccccc3n1c(=O)cc(c2C#N)C)C[C@@H](Cn1ccnc1)O 10 conformation(s) calculated Ambinter-ALBK0009136 1 isomer(s) found: N1(C(c2c(C1=O)cccc2)=O)CCC(OCC(c1ccc(cc1)OC(c1cc(ccc1)OC)=O)=O)=O 10 conformation(s) calculated Chembridge-5818849 1 isomer(s) found: C12(C[NH+]3C[NH+](C[NH+](C1)C3)C2)[NH2+]Cc1ccc(cc1)OCC 10 conformation(s) calculated Ambinter-7015052258 1 isomer(s) found: c12ncnn2[C@@H](C(=C(N1)C)C(=O)OCC)c1c(ccc(c1)Br)OC 10 conformation(s) calculated Chembridge-7832907 1 isomer(s) found: C(Cc1c(ccc2c1ccc(c2)Br)OC)(N(c1ccccc1)C)=O 10 conformation(s) calculated Specs-AG-205/34695020 1 isomer(s) found: N1(C(c2ccc(cc2C1=O)C(=O)OCC)=O)c1ccc2c3ccccc3oc2c1 10 conformation(s) calculated Chembridge-6150822 1 isomer(s) found: N1(C(C(SC1=S)=Cc1ccc(c(c1)OC)OC)=O)CC(=O)OC 10 conformation(s) calculated Chembridge-9019606 1 isomer(s) found: c12nc(n(c1c(=O)n(c(n2C)=O)C)CC=C)SCC(NC(C)(C)C)=O 10 conformation(s) calculated Ambinter-A2956/0124480 1 isomer(s) found: c1(cc2c(cc1NC(=O)CCl)OCCO2)C(c1ccccc1Cl)=O 10 conformation(s) calculated Ambinter-YAKV0000617 1 isomer(s) found: o1c(nnc1SCC(Cc1c(cccc1)Cl)=O)c1ccc(cc1)C 10 conformation(s) calculated Ambinter-VGN030803 1 isomer(s) found: c1(c2n(c(c1c1ccc(cc1)C)C=O)cccc2)C(=O)OCC 10 conformation(s) calculated Ambinter-ALPT0002385 1 isomer(s) found: C=1([C@@H](NC(NC1C)=S)c1cc(c(cc1)OCC)OC)C(Nc1c(cc(cc1)C)C)=O 10 conformation(s) calculated Ambinter-A0769/0035974 1 isomer(s) found: C(Nc1ccc(cc1Cl)N)(c1ccc(cc1)N)=O 8 conformation(s) calculated Chembridge-6702461 1 isomer(s) found: N1(C(C(SC1=O)=Cc1ccc(c(c1)Br)OC)=O)CC(N1CCOCC1)=O 10 conformation(s) calculated Ambinter-7013590595 2 isomer(s) found: S([N@@H]c1ncccc1)(c1ccc(cc1)NC(=O)CCc1ccccc1)(=O)=O S([N@H]c1ncccc1)(c1ccc(cc1)NC(=O)CCc1ccccc1)(=O)=O 20 conformation(s) calculated Chembridge-6635791 1 isomer(s) found: N1(c2c(c3nnc(nc3O[C@@H]1c1cc(ccc1OC)Cl)SC)cccc2)C(=O)C 6 conformation(s) calculated Chembridge-7573322 2 isomer(s) found: S([N@@](c1ccc(cc1)C(Nc1ccccc1C(NCC(C)C)=O)=O)C)(=O)(=O)c1ccccc1 S([N@](c1ccc(cc1)C(Nc1ccccc1C(NCC(C)C)=O)=O)C)(=O)(=O)c1ccccc1 20 conformation(s) calculated Chembridge-5430991 4 isomer(s) found: [N@@](c1ccccc1C=CC[NH+]1CCN(CC1)c1ccccc1F)(O)=O xxxxxxxxxAxxxxxxxxxxxxxxx [N@@](c1ccccc1C=CC[NH+]1CCN(CC1)c1ccccc1F)(O)=O xxxxxxxxxExxxxxxxxxxxxxxx [N@](c1ccccc1C=CC[NH+]1CCN(CC1)c1ccccc1F)(O)=O xxxxxxxxxAxxxxxxxxxxxxxxx [N@](c1ccccc1C=CC[NH+]1CCN(CC1)c1ccccc1F)(O)=O xxxxxxxxxExxxxxxxxxxxxxxx 40 conformation(s) calculated Chembridge-7693922 1 isomer(s) found: n1cn(c2c1cc(c(c2)C)C)CCOC 10 conformation(s) calculated Ambinter-7110920649 1 isomer(s) found: N1(C(SCC1=O)=O)CCN1C(SCC1=O)=O 10 conformation(s) calculated Specs-AE-848/14761066 4 isomer(s) found: S([N@H]c1ccccc1[N@@H]C=CC(c1ccc(cc1)CC)=O)(=O)(=O)c1ccccc1 S([N@H]c1ccccc1[N@H]C=CC(c1ccc(cc1)CC)=O)(=O)(=O)c1ccccc1 S([N@@H]c1ccccc1[N@@H]C=CC(c1ccc(cc1)CC)=O)(=O)(=O)c1ccccc1 S([N@@H]c1ccccc1[N@H]C=CC(c1ccc(cc1)CC)=O)(=O)(=O)c1ccccc1 40 conformation(s) calculated Ambinter-0105820391 1 isomer(s) found: c1(nccs1)NC(=O)COc1cc(ccc1)Cl 10 conformation(s) calculated Ambinter-YAKV0002914 1 isomer(s) found: C(N1CCCCC1)(=S)SCCC(=O)C 10 conformation(s) calculated Specs-AN-604/14345006 1 isomer(s) found: P(N1CCN(CC1)c1ccc(cc1)F)(Oc1ccccc1)(Oc1ccccc1)=O 10 conformation(s) calculated Specs-AP-906/41637739 1 isomer(s) found: C1(=C(NC(N[C@@H]1c1cc(c(c(c1)OC)OC)OC)=S)C)C(Nc1ccc(cc1)I)=O 10 conformation(s) calculated Specs-AN-848/37400009 1 isomer(s) found: c1(sc2nc3C(c4ccccc4c3c(c2c1N)c1ccc(cc1)OC)=O)C(Nc1ccc(cc1)C(=O)C)=O 10 conformation(s) calculated Ambinter-0129661040 2 isomer(s) found: C1(Nc2c3c(N1)cccc3ccc2)c1c(cc(cc1)O)O xxxxxxxxxxxxxAxxxxxxx C1(Nc2c3c(N1)cccc3ccc2)c1c(cc(cc1)O)O xxxxxxxxxxxxxExxxxxxx 6 conformation(s) calculated Chembridge-7909639 2 isomer(s) found: N1([C@@H](CC(=N1)c1cccc(c1)[N@@H]S(=O)(=O)c1ccccc1)c1ccco1)C(=O)C N1([C@@H](CC(=N1)c1cccc(c1)[N@H]S(=O)(=O)c1ccccc1)c1ccco1)C(=O)C 20 conformation(s) calculated Ambinter-0133860026 1 isomer(s) found: N1(C(SC(C1=O)=CC(=Cc1ccccc1)C)=S)c1c(n(n(c1C)C)c1ccccc1)=O 10 conformation(s) calculated Chembridge-6221831 2 isomer(s) found: S([N@@](CC(Nc1ccccc1Cl)=O)c1ccccc1CC)(=O)(=O)c1ccccc1 S([N@](CC(Nc1ccccc1Cl)=O)c1ccccc1CC)(=O)(=O)c1ccccc1 20 conformation(s) calculated Ambinter-7013980059 2 isomer(s) found: c1(nc(nc2c1cccc2)C(=O)OCC)[N@@H]c1c(cc(cc1)C)C c1(nc(nc2c1cccc2)C(=O)OCC)[N@H]c1c(cc(cc1)C)C 20 conformation(s) calculated Chembridge-7995254 1 isomer(s) found: c1(noc(n1)CCC(Nc1cccc(c1)Cl)=O)c1ccccc1OCC 10 conformation(s) calculated Chembridge-5601173 1 isomer(s) found: C=1([C@@H](NC(NC1C)=O)c1ccc(cc1)Cl)C(OCc1ccc2OCOc2c1)=O 10 conformation(s) calculated Ambinter-APAV0013833 1 isomer(s) found: N1(C(C(C(NC1=O)=O)=Cc1c(cccc1)OCC)=O)c1cc(c(cc1)Br)C 10 conformation(s) calculated Chembridge-6767970 2 isomer(s) found: N1(CCC(CC1)C(=O)N)C(COc1ccc(cc1)CC)=O xxxxxxAxxxxxxxxxxxxxx N1(CCC(CC1)C(=O)N)C(COc1ccc(cc1)CC)=O xxxxxxExxxxxxxxxxxxxx 20 conformation(s) calculated Ambinter-AZAM0002977 [ERROR] an internal problem occured. Please try again this compound Chembridge-7664225 1 isomer(s) found: n1(c(nnc1c1ccncc1)SCC(C(C)(C)C)=O)c1ccc(cc1)Cl 10 conformation(s) calculated Chembridge-6253980 1 isomer(s) found: c12n(c(n(c(c1n(Cc1cc3c(cc1Cl)OCO3)cn2)=O)C)=O)C 9 conformation(s) calculated Ambinter-AZAM0003553 2 isomer(s) found: N1(c2c(CC1)cccc2)C(C(=Cc1cc(c(cc1)O)[N@@](O)=O)C#N)=O N1(c2c(CC1)cccc2)C(C(=Cc1cc(c(cc1)O)[N@](O)=O)C#N)=O 20 conformation(s) calculated Chembridge-5318410 1 isomer(s) found: c1(c(n(n(c1=O)c1ccccc1)C)C)NC(c1ccco1)=O 10 conformation(s) calculated Ambinter-CTI-SHAB-0000277 1 isomer(s) found: n1(c(nnc1CNC(c1c(cccc1)C)=O)SCC(Nc1nc(cs1)c1ccc(cc1)Cl)=O)C 10 conformation(s) calculated Ambinter-A3385/0143616 2 isomer(s) found: [NH2+]1C(CC(CC1(C)C)[NH2+]Cc1cc(c(cc1)OC)OCC)(C)C xxxxxxxxAxxxxxxxxxxxxxx [NH2+]1C(CC(CC1(C)C)[NH2+]Cc1cc(c(cc1)OC)OCC)(C)C xxxxxxxxExxxxxxxxxxxxxx 20 conformation(s) calculated Chembridge-7798032 1 isomer(s) found: C(N1CCN(CC1)c1ccccc1NC(c1ccc2OCOc2c1)=O)(c1ccc(cc1)Cl)=O 10 conformation(s) calculated Ambinter-7211790434 1 isomer(s) found: N1(C(c2c(C1=O)cccc2)=O)CCSc1c2c(nc(n1)C)sc1c2CCC1 10 conformation(s) calculated Ambinter-VGN052435 4 isomer(s) found: n1(c2c(c(n1)C1CC[NH+](CC1)CC)CCN2)c1cc2c(cc1)OCCO2 xxxAxxxxxxxAxxxxxxxxxxxxxx n1(c2c(c(n1)C1CC[NH+](CC1)CC)CCN2)c1cc2c(cc1)OCCO2 xxxAxxxxxxxExxxxxxxxxxxxxx n1(c2c(c(n1)C1CC[NH+](CC1)CC)CCN2)c1cc2c(cc1)OCCO2 xxxExxxxxxxAxxxxxxxxxxxxxx n1(c2c(c(n1)C1CC[NH+](CC1)CC)CCN2)c1cc2c(cc1)OCCO2 xxxExxxxxxxExxxxxxxxxxxxxx 38 conformation(s) calculated Chembridge-7298702 1 isomer(s) found: N1(C(NC(C(C1=O)=Cc1cc(c(cc1Br)O)OCC)=O)=O)c1ccc(c(c1)Cl)C 10 conformation(s) calculated Specs-AE-848/33209002 1 isomer(s) found: n1(c(c2c(nc1c1ccc(cc1)c1ccccc1)cccc2)=O)c1ccncc1 8 conformation(s) calculated Chembridge-7927188 1 isomer(s) found: c12c(n(cnc1sc(c2)c1ccccc1)CC(Nc1ccccc1)=O)=O 10 conformation(s) calculated Specs-AO-081/13878023 [ERROR] some energy parameters may be missing (is the molecule ADME/tox compliant?) Ambinter-FNG0026573 1 isomer(s) found: C(N1[C@@H](CCCC1)CC)(SCC(Nc1cc(c(cc1OC)OC)Cl)=O)=S 10 conformation(s) calculated Specs-AH-487/36444002 1 isomer(s) found: N1(C([C@@H]2[C@@H](C1=O)[C@@]1(C([C@@]2(C(=C1c1ccccc1)c1ccccc1)C)=O)C)=O)c1ccc(cc1)OC 10 conformation(s) calculated Ambinter-A0967/0045164 1 isomer(s) found: C(Nc1ccc(cc1C)I)(c1cccc(c1)Br)=O 8 conformation(s) calculated Ambinter-YAKV0002100 1 isomer(s) found: C(C(C)(C)C)(CSc1ccc(cc1)C(C)(C)C)=O 10 conformation(s) calculated Specs-AP-501/43179327 1 isomer(s) found: c1(cc(nn1C)CCC)C(Nc1ccc2c(c1)cccc2)=O 10 conformation(s) calculated Specs-AQ-360/41632610 2 isomer(s) found: C(c1ccccc1NC(=O)OC)(N1CC[NH+](CC1)Cc1ccccc1)=O xxxxxxxxxxxxxxxxxxAxxxxxxx C(c1ccccc1NC(=O)OC)(N1CC[NH+](CC1)Cc1ccccc1)=O xxxxxxxxxxxxxxxxxxExxxxxxx 20 conformation(s) calculated Chembridge-5916989 1 isomer(s) found: c12c(n(c(nc1sc1CCCc21)S)c1ccc(cc1)OC)=O 4 conformation(s) calculated Ambinter-CTI-KKOL-0002081 1 isomer(s) found: c1(nc2c(s1)cccc2)SCc1c(cc(cc1C)C)C 10 conformation(s) calculated Ambinter-A3491/0148009 1 isomer(s) found: c1(nc2c([nH]1)cccc2)SCC(Nc1ccc(cc1)I)=O 10 conformation(s) calculated Chembridge-6399242 2 isomer(s) found: S([N@@](CC(N1CCc2ccccc2C1)=O)c1ccccc1OCC)(=O)(=O)C S([N@](CC(N1CCc2ccccc2C1)=O)c1ccccc1OCC)(=O)(=O)C 20 conformation(s) calculated Chembridge-9000451 1 isomer(s) found: N1([C@@H](C(=C(C1=O)O)C(c1ccc(o1)C)=O)c1ccccc1)c1cc(on1)C 10 conformation(s) calculated Chembridge-7852834 2 isomer(s) found: n1(c(nnc1[C@@H](NC(c1ccccc1C)=O)C)SCC(Nc1c(ccc(c1)[N@@](O)=O)C)=O)CC n1(c(nnc1[C@@H](NC(c1ccccc1C)=O)C)SCC(Nc1c(ccc(c1)[N@](O)=O)C)=O)CC 20 conformation(s) calculated Chembridge-7655514 2 isomer(s) found: S([N@@H]c1cc(ccc1C)C)(c1cc(ccc1C)C)(=O)=O S([N@H]c1cc(ccc1C)C)(c1cc(ccc1C)C)(=O)=O 20 conformation(s) calculated Ambinter-0129720670 1 isomer(s) found: c12c(ncnc2sc2c1CCCC2)S[C@@H](CC(=O)[O-])C(=O)[O-] 10 conformation(s) calculated Chembridge-6390775 2 isomer(s) found: S([N@@](c1c(ccc(c1)Cl)OC)CC(NC[C@@H]1CCCO1)=O)(=O)(=O)C S([N@](c1c(ccc(c1)Cl)OC)CC(NC[C@@H]1CCCO1)=O)(=O)(=O)C 20 conformation(s) calculated Chembridge-7594179 1 isomer(s) found: n1(c2c(c(c1)C=O)cccc2CC)CC(N1CCCCCC1)=O 10 conformation(s) calculated Ambinter-A0130/0005699 2 isomer(s) found: C=1([C@H](C(=C(NC1SCc1c(cccc1)F)C)C(=O)C)c1c(cccc1)[N@@](O)=O)C#N C=1([C@H](C(=C(NC1SCc1c(cccc1)F)C)C(=O)C)c1c(cccc1)[N@](O)=O)C#N 18 conformation(s) calculated Specs-AH-487/42533309 2 isomer(s) found: S([N@@H]C(C)(C)C)(c1ccc(cc1)CCC(NCc1ccco1)=O)(=O)=O S([N@H]C(C)(C)C)(c1ccc(cc1)CCC(NCc1ccco1)=O)(=O)=O 20 conformation(s) calculated Chembridge-6537852 4 isomer(s) found: C(CC[NH+]1CCC(CC1)C)(Nc1ccc(cc1)Br)=O xxAxxxxxxAxxxxxxxxx C(CC[NH+]1CCC(CC1)C)(Nc1ccc(cc1)Br)=O xxAxxxxxxExxxxxxxxx C(CC[NH+]1CCC(CC1)C)(Nc1ccc(cc1)Br)=O xxExxxxxxAxxxxxxxxx C(CC[NH+]1CCC(CC1)C)(Nc1ccc(cc1)Br)=O xxExxxxxxExxxxxxxxx 40 conformation(s) calculated Ambinter-VIKN0014155 2 isomer(s) found: C1(=NC(C(O1)=O)=Cc1cc(c(c(c1)OCC)OC(=O)CC)Cl)c1c(cc(cc1)[N@@](O)=O)Cl C1(=NC(C(O1)=O)=Cc1cc(c(c(c1)OCC)OC(=O)CC)Cl)c1c(cc(cc1)[N@](O)=O)Cl 20 conformation(s) calculated Ambinter-FNG0045223 1 isomer(s) found: c1(c(c(c(c(n1)N)C#N)c1ccc(cc1)CC)C#N)Sc1ncccc1 10 conformation(s) calculated Ambinter-CTI-SHAB-0009101 1 isomer(s) found: n1(c(n(nc1c1ccc(cc1)OC)CC(Nc1cc(c(cc1)Cl)Cl)=O)=S)C 10 conformation(s) calculated Chembridge-7727310 1 isomer(s) found: c1(cc(ccc1OCc1ccccc1)C[NH2+]C(CO)(C)C)OC 10 conformation(s) calculated Ambinter-7212580235 1 isomer(s) found: S([N@@]1C[C@@H](CCC1)C(N1C[C@@H](CCC1)C)=O)(c1ccc(cc1)C)(=O)=O 10 conformation(s) calculated Ambinter-VGN032534 1 isomer(s) found: c12NCCCCc1c(nn2c1ccc(cc1)Cl)Cc1ncccc1 10 conformation(s) calculated Chembridge-5885044 1 isomer(s) found: n1(c2c(nc1[C@@H](O)C)cccc2)CCC(C)C 10 conformation(s) calculated Chembridge-7983765 1 isomer(s) found: S(n1ccnc1)(c1cc(ccc1OCC)C)(=O)=O 10 conformation(s) calculated Chembridge-6981993 2 isomer(s) found: N1(C(C(C(N(C1=O)C)=O)Cc1ccc(c(c1)OC)OCc1ccccc1)=O)C xxxxxxxxxAxxxxxxxxxxxxxxxxxx N1(C(C(C(N(C1=O)C)=O)Cc1ccc(c(c1)OC)OCc1ccccc1)=O)C xxxxxxxxxExxxxxxxxxxxxxxxxxx 20 conformation(s) calculated Specs-AO-364/42192350 1 isomer(s) found: n1(c(nc2sc3c(c2c1=O)CCC3)SCC(Nc1ccccc1OC)=O)CC(=C)C 10 conformation(s) calculated Chembridge-5190798 1 isomer(s) found: N1(C(C(C(N(C1=O)C(=O)c1ccccc1)=O)(CC)CC)=O)C(=O)c1ccccc1 10 conformation(s) calculated Specs-AN-329/41402920 1 isomer(s) found: c1(c(cc(c(c1)Cl)Cl)Cl)NC(=O)COc1ccccc1Cl 10 conformation(s) calculated Ambinter-CTI-IABR-0000265 2 isomer(s) found: [N@@](c1cc(ccc1Br)C(Oc1ccc(cc1)C(=O)CC)=O)(O)=O [N@](c1cc(ccc1Br)C(Oc1ccc(cc1)C(=O)CC)=O)(O)=O 20 conformation(s) calculated Specs-AN-989/41695722 1 isomer(s) found: N1(C(C(SC1=O)=Cc1ccc(c(c1)OCC)O)=O)CC(Nc1ccccc1C)=O 10 conformation(s) calculated Ambinter-APAV0031197 1 isomer(s) found: C=1(C(C(N(C1C)CCOC)=O)=Cc1c(n(c(c1)C)c1c(cccc1)F)C)C(=O)OC 10 conformation(s) calculated Ambinter-7211270007 1 isomer(s) found: c12sc3c(c2c([nH]c(n1)SCC(NCc1cnccc1)=O)=O)CCCC3 10 conformation(s) calculated Chembridge-5527813 1 isomer(s) found: N1(C(C(SC1=S)=Cc1ccc(cc1)F)=O)c1cccc(c1)OC 8 conformation(s) calculated Ambinter-ALBK0005039 1 isomer(s) found: N1(C([C@@H]2[C@@H](C1=O)[C@@H]1C[C@@H]2C=C1)=O)c1cc(ccc1)C(Oc1c(cccc1)C(Oc1ccccc1)=O)=O 10 conformation(s) calculated Chembridge-6130275 1 isomer(s) found: C(Nc1ccc(cc1OC)NC(c1ccc(c(c1)Br)OCC)=O)(c1ccco1)=O 10 conformation(s) calculated Chembridge-7939140 2 isomer(s) found: c1(c(cc(cc1Br)C[N@@H]c1ccc(cc1)N1CCOCC1)OC)OCC c1(c(cc(cc1Br)C[N@H]c1ccc(cc1)N1CCOCC1)OC)OCC 20 conformation(s) calculated Chembridge-6229258 1 isomer(s) found: n1(c(c(cc1C)C=Nn1cnnc1)C)c1ccccc1 4 conformation(s) calculated Specs-AN-329/41942615 1 isomer(s) found: N#Cc1cccc(c1)NC(=O)COc1ccccc1C(C)C 10 conformation(s) calculated Chembridge-7721954 1 isomer(s) found: c1(sc(c(c1C(=O)N)C)C)NC(=O)COc1cc(c(c(c1)C)Cl)C 10 conformation(s) calculated Chembridge-6678831 2 isomer(s) found: n12c(/c(sc1=NC(=C([C@@H]2c1ccc(cc1)OC)C(OC(C)C)=O)C)=C\c1ccccc1OC)=O n12c(/c(sc1=NC(=C([C@@H]2c1ccc(cc1)OC)C(OC(C)C)=O)C)=C/c1ccccc1OC)=O 20 conformation(s) calculated Chembridge-7952666 1 isomer(s) found: c1(nnnn1c1ccccc1)Oc1cccc2cccnc12 8 conformation(s) calculated Chembridge-5325517 4 isomer(s) found: C1(CCCCC1)(C(=O)CCc1ccc(cc1)OC)O xxxxxxAxxxxxxxxxxxA C1(CCCCC1)(C(=O)CCc1ccc(cc1)OC)O xxxxxxAxxxxxxxxxxxE C1(CCCCC1)(C(=O)CCc1ccc(cc1)OC)O xxxxxxExxxxxxxxxxxA C1(CCCCC1)(C(=O)CCc1ccc(cc1)OC)O xxxxxxExxxxxxxxxxxE 40 conformation(s) calculated Specs-AK-968/12713007 1 isomer(s) found: c1(sc(c(n1)C)C(=O)C)NC(C1CC1)=O 10 conformation(s) calculated Chembridge-6648448 2 isomer(s) found: C1(C(OC(OC1=O)(C)C)=O)=C[N@@H]c1cccc(c1)OC C1(C(OC(OC1=O)(C)C)=O)=C[N@H]c1cccc(c1)OC 20 conformation(s) calculated Chembridge-5137113 1 isomer(s) found: c1(ccccc1NC(=O)c1ccccc1)C(=O)[O-] 10 conformation(s) calculated Chembridge-7209595 1 isomer(s) found: C(N(CC)CC)(CSc1ccccc1N)=O 10 conformation(s) calculated Chembridge-6148238 1 isomer(s) found: N(c1ccc(cc1C)Cl)C(=O)CCc1ccccc1 10 conformation(s) calculated Ambinter-VGN042871 1 isomer(s) found: c1(cc(c(cc1OCC)C)Cl)[C@@H]1c2c(CC[NH2+]1)cc(cc2)O 9 conformation(s) calculated Chembridge-5222117 1 isomer(s) found: C(Nc1cccc(c1)OC)(=O)CCC(=O)[O-] 10 conformation(s) calculated Chembridge-6664572 1 isomer(s) found: c1(ccc(cc1O)O)C(Cc1ccc(cc1)F)=O 10 conformation(s) calculated Ambinter-7114830811 1 isomer(s) found: S(N1CCCC1)(c1ccc(cc1)Oc1c(cccc1)OC)(=O)=O 10 conformation(s) calculated Chembridge-5863285 1 isomer(s) found: C(c1ccc(c(c1)Cl)OCC)(Nc1ccc(cc1)Cl)=O 10 conformation(s) calculated Chembridge-7414228 1 isomer(s) found: N1(C(C(SC1=O)=Cc1ccc(c(c1)Br)OCC=C)=O)CC 10 conformation(s) calculated Specs-AH-487/41658797 1 isomer(s) found: N1(C(C(NC1=O)=Cc1cccc(c1O)OCC)=O)Cc1ccccc1F 10 conformation(s) calculated Chembridge-7580337 1 isomer(s) found: c12c(ncn(c1=O)Cc1ccc(cc1)C(=O)[O-])scc2c1ccccc1 10 conformation(s) calculated Specs-AK-968/11986047 1 isomer(s) found: c1(c(c(sc1NC(c1ccco1)=O)C(N(CC)CC)=O)C)C(OC(C)C)=O 10 conformation(s) calculated Chembridge-6612836 1 isomer(s) found: o1c(nnc1c1ccccc1)SCC(N1CCc2ccccc2C1)=O 10 conformation(s) calculated Ambinter-0104580011 1 isomer(s) found: c1(c(cc(cc1C)C)C)NC(=O)COc1ccc(cc1)Cl 10 conformation(s) calculated Ambinter-7015600069 1 isomer(s) found: N1(C(c2c(C1=O)ccc(c2)C(OCC(Nc1ccc(cc1)OCC)=O)=O)=O)c1c(c(ccc1)C)C 10 conformation(s) calculated Ambinter-7212570114 1 isomer(s) found: S(N=C(O)C)(c1ccc(cc1)C)(=O)=O 3 conformation(s) calculated Ambinter-VGN019911 2 isomer(s) found: c1(c(cc(c(c1)OC)OC)OC)[C@@H](c1c(c(ccc1)Cl)Cl)[NH+]1CC[NH2+]CC1 xxxxxxxxxxxxAxxxxxxxxxxxxxx c1(c(cc(c(c1)OC)OC)OC)[C@@H](c1c(c(ccc1)Cl)Cl)[NH+]1CC[NH2+]CC1 xxxxxxxxxxxxExxxxxxxxxxxxxx 20 conformation(s) calculated Ambinter-0128760531 1 isomer(s) found: n1c([nH]c(cc1=O)C)S[C@@H](C(c1ccc(cc1)OC)=O)C 10 conformation(s) calculated Chembridge-6576049 1 isomer(s) found: s1c(nnc1NC(Nc1ccc(cc1)C(C)(C)C)=O)c1cccc(c1)OC 10 conformation(s) calculated Chembridge-6979610 1 isomer(s) found: c1(ccc(cc1OC)SC)C(=O)NCCC(c1ccccc1)c1ccccc1 10 conformation(s) calculated Ambinter-7112895557 4 isomer(s) found: S(c1c(cccc1)[N@](O)=O)([N@@H]c1ccccc1)(=O)=O S(c1c(cccc1)[N@](O)=O)([N@H]c1ccccc1)(=O)=O S(c1c(cccc1)[N@@](O)=O)([N@@H]c1ccccc1)(=O)=O S(c1c(cccc1)[N@@](O)=O)([N@H]c1ccccc1)(=O)=O 40 conformation(s) calculated Ambinter-7012620866 4 isomer(s) found: C1(=C(C(N(C1=O)c1c(cccc1)C)=O)Cl)[N@@](C1CCCCC1)C xxxxxxxxxxxxxxxAxxxxxxx C1(=C(C(N(C1=O)c1c(cccc1)C)=O)Cl)[N@@](C1CCCCC1)C xxxxxxxxxxxxxxxExxxxxxx C1(=C(C(N(C1=O)c1c(cccc1)C)=O)Cl)[N@](C1CCCCC1)C xxxxxxxxxxxxxxxAxxxxxxx C1(=C(C(N(C1=O)c1c(cccc1)C)=O)Cl)[N@](C1CCCCC1)C xxxxxxxxxxxxxxxExxxxxxx 22 conformation(s) calculated Ambinter-BB7110952468 1 isomer(s) found: C(Nc1c(cccc1)CC)(c1ccc(cc1)OCC(=O)[O-])=O 10 conformation(s) calculated Chembridge-9037071 1 isomer(s) found: N1(CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1)C(CC(C)C)=O 10 conformation(s) calculated Ambinter-7010010042 1 isomer(s) found: c1(c(c2c(nc1C)ccc(c2)C)O)C[N@@H+](Cc1ccccc1)C 10 conformation(s) calculated Chembridge-6208560 1 isomer(s) found: N1(CCN(CC1)c1ccc(cc1)NC(c1cccc(c1)OC)=O)C(=O)C 10 conformation(s) calculated Ambinter-7214590040 1 isomer(s) found: c1(c(c2c(s1)C[C@@H](CC2)C)C(=O)[O-])NC(c1ccc(cc1)Cl)=O 10 conformation(s) calculated Chembridge-5604088 1 isomer(s) found: N1([C@@H]([C@@H]2CCc3c(C2=N1)cc(cc3)OC)c1cccc(c1)I)C(=O)C 10 conformation(s) calculated Specs-AN-652/33508035 1 isomer(s) found: C(c1ccc(c(c1)Cl)Cl)(Nc1cccnc1)=O 8 conformation(s) calculated Chembridge-6636154 1 isomer(s) found: c1(ccc(cc1Cl)C)C(Nc1ccc(cc1)OC)=O 10 conformation(s) calculated Chembridge-6093020 1 isomer(s) found: C1(C2CC3CC1CC(C2)C3)NC(=O)COc1cccc(c1)C 10 conformation(s) calculated Chembridge-7328977 1 isomer(s) found: N1(C(c2ccc(cc2C1=O)Oc1ccc(cc1)Cl)=O)c1cccc(c1)C(=O)[O-] 10 conformation(s) calculated Specs-AN-988/41873646 1 isomer(s) found: c12OC(=C([C@@H](c1c(C)n[nH]2)c1cc(c(c(c1)Br)OCc1ccc(cc1Cl)Cl)OC)C#N)N 10 conformation(s) calculated Ambinter-0125361060 1 isomer(s) found: N1(C(SC(C1=S)=Cc1ccccc1)=O)CCCC(=O)N 10 conformation(s) calculated Chembridge-6346324 1 isomer(s) found: N1(C(NC(C(C1=O)=Cc1ccc(o1)c1ccc(cc1)F)=O)=O)c1ccccc1F 8 conformation(s) calculated Chembridge-7997385 2 isomer(s) found: S(c1c(ccc(c1)Cl)OCC)(=O)(=O)[N@@H]CCc1ccc(cc1)OC S(c1c(ccc(c1)Cl)OCC)(=O)(=O)[N@H]CCc1ccc(cc1)OC 20 conformation(s) calculated Ambinter-ALBK0004141 1 isomer(s) found: C(Nc1ccc(cc1)Oc1ccc(cc1)C)(=O)Cc1ccccc1 10 conformation(s) calculated Chembridge-7632440 1 isomer(s) found: c1(cc2ccccc2o1)C(NC1CC1)=O 10 conformation(s) calculated Chembridge-7360765 1 isomer(s) found: N1(C(c2ncccc2C1=O)=O)c1cc(ccc1OC(=O)C)C 5 conformation(s) calculated Chembridge-7929550 2 isomer(s) found: c1(nc(nc(n1)[N@@H]c1ccc(cc1)C)N)c1c(c2ccccc2o1)C c1(nc(nc(n1)[N@H]c1ccc(cc1)C)N)c1c(c2ccccc2o1)C 20 conformation(s) calculated Chembridge-7931466 1 isomer(s) found: c1([nH]c2ccc(cc2n1)OCC)SCC(NCc1ccc2OCOc2c1)=O 10 conformation(s) calculated Chembridge-6828657 1 isomer(s) found: n1(c(ccc1c1ccc(cc1)Br)CCC(=O)[O-])c1ccc(cc1OC)OC 10 conformation(s) calculated Ambinter-7015500001 1 isomer(s) found: C(Nc1cc(c(cc1)Cl)Cl)(NC(C)(C)C)=O 10 conformation(s) calculated Ambinter-7014211424 1 isomer(s) found: C=1([C@@H](n2c(NC1C)ncn2)c1ncccc1)C(Nc1c(cccc1)OC)=O 10 conformation(s) calculated Chembridge-7767594 2 isomer(s) found: S([N@@H]c1sccn1)(c1ccc(cc1)NC(=O)COc1ccccc1C(C)C)(=O)=O S([N@H]c1sccn1)(c1ccc(cc1)NC(=O)COc1ccccc1C(C)C)(=O)=O 20 conformation(s) calculated Ambinter-7012270486 8 isomer(s) found: c1(nc(nc2c1cccc2)c1ccc(cc1)C)[N@@](C1CC[NH+](CC1)C)C xxxxxxxxxxxxxxxxxAxxxxxxAx c1(nc(nc2c1cccc2)c1ccc(cc1)C)[N@@](C1CC[NH+](CC1)C)C xxxxxxxxxxxxxxxxxAxxxxxxEx c1(nc(nc2c1cccc2)c1ccc(cc1)C)[N@@](C1CC[NH+](CC1)C)C xxxxxxxxxxxxxxxxxExxxxxxAx c1(nc(nc2c1cccc2)c1ccc(cc1)C)[N@@](C1CC[NH+](CC1)C)C xxxxxxxxxxxxxxxxxExxxxxxEx c1(nc(nc2c1cccc2)c1ccc(cc1)C)[N@](C1CC[NH+](CC1)C)C xxxxxxxxxxxxxxxxxAxxxxxxAx c1(nc(nc2c1cccc2)c1ccc(cc1)C)[N@](C1CC[NH+](CC1)C)C xxxxxxxxxxxxxxxxxAxxxxxxEx c1(nc(nc2c1cccc2)c1ccc(cc1)C)[N@](C1CC[NH+](CC1)C)C xxxxxxxxxxxxxxxxxExxxxxxAx c1(nc(nc2c1cccc2)c1ccc(cc1)C)[N@](C1CC[NH+](CC1)C)C xxxxxxxxxxxxxxxxxExxxxxxEx 74 conformation(s) calculated Chembridge-6408198 2 isomer(s) found: S([N@@H]c1ccc(cc1)c1csc(n1)C)(c1ccc(cc1)Cl)(=O)=O S([N@H]c1ccc(cc1)c1csc(n1)C)(c1ccc(cc1)Cl)(=O)=O 20 conformation(s) calculated Ambinter-BB7216640135 2 isomer(s) found: [N@@](c1cc(ncc1)Br)(O)=O [N@](c1cc(ncc1)Br)(O)=O 6 conformation(s) calculated Specs-AP-853/42941387 1 isomer(s) found: c1(nnc(o1)SCC(Nc1scc(n1)C(C)(C)C)=O)c1ccco1 10 conformation(s) calculated Ambinter-A2957/0124498 1 isomer(s) found: C=1([C@@H](NC(NC1C)=O)c1cc(c(cc1)F)Br)C(=O)OC 8 conformation(s) calculated Specs-AE-848/37296037 2 isomer(s) found: c1(ccccc1OC(=O)C)C1SCc2cc(c(cc2CS1)C)C Axxxxxxxxxxxxxxxxxxxxxx c1(ccccc1OC(=O)C)C1SCc2cc(c(cc2CS1)C)C Exxxxxxxxxxxxxxxxxxxxxx [ERROR] some energy parameters may be missing (is the molecule ADME/tox compliant?) Chembridge-6484844 1 isomer(s) found: N1(CCc2ccccc2C1)C(C=Cc1ccc2OCOc2c1)=O 6 conformation(s) calculated Chembridge-7688193 1 isomer(s) found: C(N(Cc1ccccc1)C)([C@@H](Oc1ccccc1)CC)=O 10 conformation(s) calculated Specs-AK-968/13150513 4 isomer(s) found: [NH+]1(CC[NH+](CC1)Cc1cc(cc(c1)OC)OC)Cc1ccccc1Br xxxxxxAxxxxxxxxxxAxxxxxxx [NH+]1(CC[NH+](CC1)Cc1cc(cc(c1)OC)OC)Cc1ccccc1Br xxxxxxAxxxxxxxxxxExxxxxxx [NH+]1(CC[NH+](CC1)Cc1cc(cc(c1)OC)OC)Cc1ccccc1Br xxxxxxExxxxxxxxxxAxxxxxxx [NH+]1(CC[NH+](CC1)Cc1cc(cc(c1)OC)OC)Cc1ccccc1Br xxxxxxExxxxxxxxxxExxxxxxx 40 conformation(s) calculated Specs-AN-919/40736717 1 isomer(s) found: C12=C(NC(=C([C@@H]1c1cc(ccc1OC)OC)C(=O)OCC)C)C[C@@H]([C@@H](C2=O)C(=O)OCC)c1cccc(c1)OC 10 conformation(s) calculated Ambinter-5110070019 4 isomer(s) found: [N@](c1cc(ccc1)[N@@H]Cc1ccccc1)(O)=O [N@](c1cc(ccc1)[N@H]Cc1ccccc1)(O)=O [N@@](c1cc(ccc1)[N@@H]Cc1ccccc1)(O)=O [N@@](c1cc(ccc1)[N@H]Cc1ccccc1)(O)=O 40 conformation(s) calculated Specs-AJ-292/42062192 1 isomer(s) found: C(c1cc(c(c(c1)OC)OC)OC)(Nc1ccc(cc1)C(NC(C)(C)C)=O)=O 10 conformation(s) calculated Ambinter-FNG0029303 1 isomer(s) found: c1(c(c2c(s1)C[C@@H](CC2)C)C(=O)OCC)NC(=O)CSC(N1CCCCCC1)=S 10 conformation(s) calculated Ambinter-0104720017 2 isomer(s) found: N1(C(C[C@@H](C1=O)[N@@H]c1ccc(cc1)N1CCOCC1)=O)c1ccc(cc1)OC N1(C(C[C@@H](C1=O)[N@H]c1ccc(cc1)N1CCOCC1)=O)c1ccc(cc1)OC 20 conformation(s) calculated Chembridge-7043152 1 isomer(s) found: N1(C([C@@H]2CC=CC[C@@H]2C1=O)=O)c1ccccc1OS(c1ccc(cc1)C)(=O)=O 10 conformation(s) calculated Chembridge-6804558 1 isomer(s) found: c1(c(cc(cc1OC)C=CC(Nc1cccc(c1)F)=O)OC)OC 10 conformation(s) calculated Specs-AN-652/42283935 1 isomer(s) found: C(c1ccc(cc1Br)Br)(Nc1c(cccc1C)C)=O 6 conformation(s) calculated Ambinter-F0568-0432 1 isomer(s) found: c12n(ncc2c([nH]c(n1)SCC(N1c2c(CCC1)cccc2)=O)=O)c1cc(c(cc1)C)C 10 conformation(s) calculated Chembridge-5330303 1 isomer(s) found: c1(cccc(c1C)C)NC(=O)COc1ccc(cc1)Br 10 conformation(s) calculated Ambinter-CTI-IABR-0002676 1 isomer(s) found: C(OCC(c1ccc(cc1)OCc1ccccc1)=O)(c1ccc(cc1)OC)=O 10 conformation(s) calculated Chembridge-5656045 1 isomer(s) found: c1(n(c2ccccc2n1)C)N=Cc1ccc(cc1)O 2 conformation(s) calculated Specs-AN-512/12595137 1 isomer(s) found: c12nc(n(c1c(=O)n(c(n2C)=O)Cc1ccc(cc1)F)C)OCc1ccco1 10 conformation(s) calculated Chembridge-7655287 1 isomer(s) found: n1(c(nnc1c1ccc(cc1)Cl)SCC(Nc1ccc(cc1C)Cl)=O)CC 10 conformation(s) calculated Specs-AG-690/12411004 2 isomer(s) found: n1(c2c(c3c1cccc3)cccc2)C[C@@H](C[NH+]1[C@@H](CCC[C@@H]1C)C)O xxxxxxxxxxxxxxxAxxxxxxxxx n1(c2c(c3c1cccc3)cccc2)C[C@@H](C[NH+]1[C@@H](CCC[C@@H]1C)C)O xxxxxxxxxxxxxxxExxxxxxxxx 20 conformation(s) calculated Chembridge-7938056 2 isomer(s) found: C(NC1CCCCC1)(c1ccc(cc1)OCC(NCc1ccccc1)=O)=O xAxxxxxxxxxxxxxxxxxxxxxxxxx C(NC1CCCCC1)(c1ccc(cc1)OCC(NCc1ccccc1)=O)=O xExxxxxxxxxxxxxxxxxxxxxxxxx 20 conformation(s) calculated Ambinter-ZERO/003146 2 isomer(s) found: C(C#N)(C#N)=C[N@@H]c1c(cccc1)OC C(C#N)(C#N)=C[N@H]c1c(cccc1)OC 12 conformation(s) calculated Ambinter-APAV0017216 [ERROR] an internal problem occured. Please try again this compound Ambinter-7010010105 2 isomer(s) found: c12cc(ccc1ncnc2[N@@H]N)Br c12cc(ccc1ncnc2[N@H]N)Br 6 conformation(s) calculated Chembridge-5833076 1 isomer(s) found: N1(C([C@@H]2C3(c4ccccc4C([C@@H]2C1=O)(c1ccccc31)C)C)=O)c1cccc(c1)C(=O)C 4 conformation(s) calculated Ambinter-APAV0026118 1 isomer(s) found: N1(C(SC(C1=O)=Cc1cc(c(cc1)OCC(=O)N)OCC)=O)[C@@H](C(=O)OC)C 10 conformation(s) calculated Chembridge-6240875 1 isomer(s) found: C=1([C@@H](NC(NC1C)=S)c1ccc(cc1)OC(c1ccco1)=O)C(=O)OC 10 conformation(s) calculated Chembridge-7541579 2 isomer(s) found: [N@@](c1ccc(cc1)OCC(Nc1ccc(cc1)CC(=O)OC)=O)(O)=O [N@](c1ccc(cc1)OCC(Nc1ccc(cc1)CC(=O)OC)=O)(O)=O 20 conformation(s) calculated Chembridge-7111779 4 isomer(s) found: n1c(csc1[N@](CCCC(=O)[O-])C)c1cccc(c1)[N@@](O)=O n1c(csc1[N@](CCCC(=O)[O-])C)c1cccc(c1)[N@](O)=O n1c(csc1[N@@](CCCC(=O)[O-])C)c1cccc(c1)[N@@](O)=O n1c(csc1[N@@](CCCC(=O)[O-])C)c1cccc(c1)[N@](O)=O 40 conformation(s) calculated Ambinter-VGN032754 1 isomer(s) found: n1(c2c(c(n1)c1ccc(cc1)OC)CCCCN2)c1cc(ccc1Cl)Cl 8 conformation(s) calculated Chembridge-6434343 2 isomer(s) found: c1(c(nc2n1ccs2)C)c1csc(n1)[N@@H]c1ccc(cc1)Br c1(c(nc2n1ccs2)C)c1csc(n1)[N@H]c1ccc(cc1)Br 16 conformation(s) calculated Chembridge-6031464 2 isomer(s) found: S([N@@](c1ccccc1OCC)CC(Nc1ccccc1OCC)=O)(=O)(=O)c1ccccc1 S([N@](c1ccccc1OCC)CC(Nc1ccccc1OCC)=O)(=O)(=O)c1ccccc1 20 conformation(s) calculated Ambinter-A1175/0054552 2 isomer(s) found: c1ccc(cc1NC(c1ccc(cc1)[N@@](O)=O)=O)c1nc(sc1)C c1ccc(cc1NC(c1ccc(cc1)[N@](O)=O)=O)c1nc(sc1)C 20 conformation(s) calculated Chembridge-7973331 1 isomer(s) found: n1(c(nnc1c1ccc(cc1)C)SCC(NCc1ccc(cc1)C)=O)C 10 conformation(s) calculated Ambinter-CTI-APAV-0000626 1 isomer(s) found: N1(C(SC(C1=O)=Cc1cc(c(cc1)O)OC)=S)c1ccc(cc1)N(C)C 10 conformation(s) calculated Specs-AN-655/12873037 2 isomer(s) found: c1(ccc2cccnc2c1O)[C@@H](c1ccc2OCOc2c1)[N@@H]c1cc(ccn1)C c1(ccc2cccnc2c1O)[C@@H](c1ccc2OCOc2c1)[N@H]c1cc(ccn1)C 20 conformation(s) calculated Specs-AG-690/15434480 2 isomer(s) found: S([N@@](CC(Nc1ccc(cc1)F)=O)c1ccc(cc1)C)(=O)(=O)c1ccccc1 S([N@](CC(Nc1ccc(cc1)F)=O)c1ccc(cc1)C)(=O)(=O)c1ccccc1 20 conformation(s) calculated Ambinter-ALPT0002408 1 isomer(s) found: C=1([C@@H](n2c(NC1C)ncn2)c1ccc(cc1)Cl)C(Nc1c(cc(cc1)OC)OC)=O 10 conformation(s) calculated Ambinter-7012700794 1 isomer(s) found: C(Nc1c(cc(cc1C)C)Cl)(c1c(cc(cc1C)C)C)=O 8 conformation(s) calculated Chembridge-5647708 1 isomer(s) found: c12c(n(c([nH]c1c1c(ccc(c1)F)[nH]2)=O)N)=O 1 conformation(s) calculated Chembridge-7775396 1 isomer(s) found: c12cc(n(c1CC(CC2=O)(C)C)c1ccc(cc1)Br)C 2 conformation(s) calculated Specs-AK-918/11939041 1 isomer(s) found: n1(c(ccc1C)C)c1ccc(cc1)C(OCC(c1ccc(cc1)Cl)=O)=O 10 conformation(s) calculated Chembridge-6665489 2 isomer(s) found: [nH]1c(c(nnc1[N@@H]c1cccc(c1)C)C)=O [nH]1c(c(nnc1[N@H]c1cccc(c1)C)C)=O 12 conformation(s) calculated Specs-AJ-292/41694450 4 isomer(s) found: C(N1CC[NH+](CC1)CC=Cc1ccccc1)([N@@H]c1ccc(cc1C)C)=S xxxxxxxAxxxxxxxxxxxxxxxxxx C(N1CC[NH+](CC1)CC=Cc1ccccc1)([N@@H]c1ccc(cc1C)C)=S xxxxxxxExxxxxxxxxxxxxxxxxx C(N1CC[NH+](CC1)CC=Cc1ccccc1)([N@H]c1ccc(cc1C)C)=S xxxxxxxAxxxxxxxxxxxxxxxxxx C(N1CC[NH+](CC1)CC=Cc1ccccc1)([N@H]c1ccc(cc1C)C)=S xxxxxxxExxxxxxxxxxxxxxxxxx 40 conformation(s) calculated Ambinter-F1011-1609 1 isomer(s) found: C1(=C(NC(N[C@@H]1c1ccccc1)=O)C)C(=O)OC 6 conformation(s) calculated Chembridge-5122696 1 isomer(s) found: C(C=Cc1ccco1)(Nc1ccc(c(c1)C)C)=O 10 conformation(s) calculated Chembridge-5929705 1 isomer(s) found: s1c(nnc1SCc1ccc(cc1C)C)N 10 conformation(s) calculated Ambinter-A3108/0131619 2 isomer(s) found: N1(C(c2c(C1=O)ccc(c2)C(N1CC[NH+](CC1)Cc1ccccc1)=O)=O)c1ccc(cc1)C xxxxxxxxxxxxxxxxxAxxxxxxxxxxxxxxx N1(C(c2c(C1=O)ccc(c2)C(N1CC[NH+](CC1)Cc1ccccc1)=O)=O)c1ccc(cc1)C xxxxxxxxxxxxxxxxxExxxxxxxxxxxxxxx 20 conformation(s) calculated Ambinter-VGN031260 1 isomer(s) found: c1(c(n2c(c1)cccc2)C=O)c1cc(c(cc1OC)C)Cl 4 conformation(s) calculated Ambinter-APAV0025162 1 isomer(s) found: n1(c(cc(c1C)C=C(C(Nc1ccc(cc1)F)=O)C#N)C)c1cc(cc(c1)C(=O)[O-])C(=O)[O-] 10 conformation(s) calculated Chembridge-6371397 1 isomer(s) found: c1(nc2ccccc2n1c1ccccc1)S 2 conformation(s) calculated Specs-AR-434/42807739 1 isomer(s) found: c12nc([nH]c(c1c1c(CCC1)s2)=O)c1ccccn1 2 conformation(s) calculated Ambinter-VGN055341 1 isomer(s) found: c1(c2c(n(n1)C)NCC2)[C@@H]1[N@@H+](CCCC1)Cc1ccccc1 10 conformation(s) calculated Specs-AN-465/42834346 1 isomer(s) found: c1(c(ccc(c1)n1cnnc1)Cl)C(Nc1ccc(c(c1)OC)OC)=O 10 conformation(s) calculated Chembridge-5423935 2 isomer(s) found: [NH+]1(CCOCC1)CCCc1ccccc1 xxxxxxAxxxxxxxx [NH+]1(CCOCC1)CCCc1ccccc1 xxxxxxExxxxxxxx 20 conformation(s) calculated Specs-AQ-088/42471497 1 isomer(s) found: n1(c(nnc1SCc1cccc(c1)C)N)c1ccccc1 10 conformation(s) calculated Specs-AK-968/11165082 1 isomer(s) found: C(Nc1c(ccc(c1)OC)OC)(c1cccnc1)=O 10 conformation(s) calculated Ambinter-VGN039226 1 isomer(s) found: c1(c(c2c([nH]1)c(cc(c2)Cl)C)C=O)c1cc(c(cc1)OC)F 8 conformation(s) calculated Specs-AN-988/40889797 1 isomer(s) found: N1(CCN(CC1)c1ccccc1F)C(=O)C 4 conformation(s) calculated Ambinter-A2594/0110381 1 isomer(s) found: n1c(n[nH]c1N)c1c(cccc1)OC 2 conformation(s) calculated Ambinter-A0604/0027971 1 isomer(s) found: O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1OC)NC(=O)C)OC)COC 10 conformation(s) calculated Chembridge-6223967 1 isomer(s) found: c12c(ccc(c1NC(c1ccccc1F)=O)C)nsn2 8 conformation(s) calculated Specs-AN-652/40040278 1 isomer(s) found: C(Nc1ccc(cc1)Br)(c1ccccn1)=O 8 conformation(s) calculated Chembridge-7452659 1 isomer(s) found: C1(N(CC(N1c1ccccc1)=O)c1ccc(cc1)OC)=S 8 conformation(s) calculated Ambinter-0105750024 2 isomer(s) found: S([N@@H]Cc1ccccc1)(=O)(=O)C S([N@H]Cc1ccccc1)(=O)(=O)C 20 conformation(s) calculated Ambinter-0133820166 1 isomer(s) found: C(Nc1scnn1)(C(c1ccccc1)c1ccccc1)=O 10 conformation(s) calculated Specs-AN-919/40668198 1 isomer(s) found: C1(=C(NC=2CCCC(C2[C@@H]1c1ccc(cc1OC)OC)=O)C)C(Nc1ccccc1F)=O 10 conformation(s) calculated Chembridge-6423414 2 isomer(s) found: n1(c(nc2ccccc2c1=O)CCCC)c1cccc(c1)[N@@](O)=O n1(c(nc2ccccc2c1=O)CCCC)c1cccc(c1)[N@](O)=O 19 conformation(s) calculated Chembridge-5349563 1 isomer(s) found: C(N[C@@H](Cc1ccccc1)C)(=O)c1ccccc1 10 conformation(s) calculated Ambinter-A1205/0055511 1 isomer(s) found: c1ccc(cc1)CCN1C([C@@H](CC1=O)SCC(Nc1cc2c(cc1)cccc2)=O)=O 10 conformation(s) calculated Chembridge-7967471 2 isomer(s) found: c1(cc(ccc1N1CCN(CC1)C(c1cc(ccc1OC)Br)=O)Cl)[N@@](O)=O c1(cc(ccc1N1CCN(CC1)C(c1cc(ccc1OC)Br)=O)Cl)[N@](O)=O 20 conformation(s) calculated Chembridge-6433509 1 isomer(s) found: c1(c(n(n(c1=O)c1ccccc1)C)C)N1C(c2ccc(cc2C1=O)C(OCC(=O)c1ccccc1)=O)=O 10 conformation(s) calculated Ambinter-0115950605 1 isomer(s) found: c1(c(ccc(c1)C)C(C)(C)C)OCC(Nc1cc(ccc1)C(=O)OC)=O 10 conformation(s) calculated Chembridge-5256862 1 isomer(s) found: c1(c(ccc(c1)N=Cc1ccc(c(c1)OC)O)N)Cl 2 conformation(s) calculated Specs-AG-690/40754447 1 isomer(s) found: n1(c(nnc1c1ccc(cc1)OC)SCC(Nc1ccccc1C(=O)OC)=O)CC 10 conformation(s) calculated Chembridge-5531782 2 isomer(s) found: n12c(/c(sc1=NC(=C([C@@H]2c1ccccc1)C(=O)OC)C)=C\c1ccc(cc1)Cl)=O n12c(/c(sc1=NC(=C([C@@H]2c1ccccc1)C(=O)OC)C)=C/c1ccc(cc1)Cl)=O 20 conformation(s) calculated Chembridge-5307468 4 isomer(s) found: C1(C(c2ccccc2C1=O)=O)(c1ccc(cc1)OCC)Cc1ccccc1 xxxxxxxxxxxAxxxxxxxxAxxxxxx C1(C(c2ccccc2C1=O)=O)(c1ccc(cc1)OCC)Cc1ccccc1 xxxxxxxxxxxAxxxxxxxxExxxxxx C1(C(c2ccccc2C1=O)=O)(c1ccc(cc1)OCC)Cc1ccccc1 xxxxxxxxxxxExxxxxxxxAxxxxxx C1(C(c2ccccc2C1=O)=O)(c1ccc(cc1)OCC)Cc1ccccc1 xxxxxxxxxxxExxxxxxxxExxxxxx 40 conformation(s) calculated Ambinter-VGN031296 1 isomer(s) found: n12ccccc1cc(c2C=O)c1cc(c(cc1)OC)C(C)(C)C 9 conformation(s) calculated Chembridge-7933206 4 isomer(s) found: [N@](c1ccc(cc1[N@@H]CC(C)C)N1CC[NH2+]CC1)(O)=O [N@](c1ccc(cc1[N@H]CC(C)C)N1CC[NH2+]CC1)(O)=O [N@@](c1ccc(cc1[N@@H]CC(C)C)N1CC[NH2+]CC1)(O)=O [N@@](c1ccc(cc1[N@H]CC(C)C)N1CC[NH2+]CC1)(O)=O 40 conformation(s) calculated Chembridge-7996399 1 isomer(s) found: S1(CC[C@@H](C1)N(C(c1cccc(c1)OCC)=O)Cc1ccc(cc1)F)(=O)=O 10 conformation(s) calculated Specs-AJ-292/41599548 1 isomer(s) found: S(N1CCCC1)(c1ccc(cc1)NC(=O)[C@@H](CCC)C)(=O)=O 10 conformation(s) calculated Chembridge-5972377 1 isomer(s) found: S(N1CCN(CC1)C(c1cccs1)=O)(=O)(=O)C 8 conformation(s) calculated Ambinter-0112740101 1 isomer(s) found: C1(=C(N(C(N[C@@H]1c1ccccc1)=O)C)C)C(=O)OC 6 conformation(s) calculated Ambinter-YAKV0000380 1 isomer(s) found: c1(oc(nn1)SCCC(Nc1c(cccc1)Cl)=O)c1occc1 10 conformation(s) calculated Chembridge-5426004 2 isomer(s) found: N1(CC[NH+](CC1)Cc1ccc(c(c1)OCc1ccccc1)OC)c1ccccn1 xxxxxxAxxxxxxxxxxxxxxxxxxxxxx N1(CC[NH+](CC1)Cc1ccc(c(c1)OCc1ccccc1)OC)c1ccccn1 xxxxxxExxxxxxxxxxxxxxxxxxxxxx 20 conformation(s) calculated Chembridge-6127567 1 isomer(s) found: N1(c2c(CCc3c1cccc3)cccc2)C(CSc1nc(cc(n1)C)C)=O 10 conformation(s) calculated Chembridge-5473348 1 isomer(s) found: C1(=C(NC=2CCCC(C2[C@@H]1c1ccc(c(c1)OCC)O)=O)C)C(=O)OC 10 conformation(s) calculated Ambinter-A0358/0016504 2 isomer(s) found: O1C[C@@H]([C@H]([C@@H]([C@H]1[N@@H]c1ccc(cc1)Br)O)O)O O1C[C@@H]([C@H]([C@@H]([C@H]1[N@H]c1ccc(cc1)Br)O)O)O 8 conformation(s) calculated Chembridge-7751318 2 isomer(s) found: C(C(c1ccc(cc1)Cl)=O)=C([N@@H]c1ccc(c(c1)F)F)C C(C(c1ccc(cc1)Cl)=O)=C([N@H]c1ccc(c(c1)F)F)C 20 conformation(s) calculated Chembridge-7936506 1 isomer(s) found: S(c1ccc(c(c1)OC)Br)(N1CCCCC1)(=O)=O 6 conformation(s) calculated Chembridge-7132874 2 isomer(s) found: S([N@@](c1ccc(cc1)C(N1CCN(CC1)c1ccccc1OC)=O)Cc1ccc(cc1)C)(=O)(=O)C S([N@](c1ccc(cc1)C(N1CCN(CC1)c1ccccc1OC)=O)Cc1ccc(cc1)C)(=O)(=O)C 20 conformation(s) calculated Ambinter-A1159/0054150 1 isomer(s) found: c1(nc2c(s1)cccc2)SCC(Nc1ccc(cc1)C#N)=O 10 conformation(s) calculated Chembridge-6768296 2 isomer(s) found: [N@@](c1cc(ccc1Cl)C=CC(Nc1ccccc1I)=O)(O)=O [N@](c1cc(ccc1Cl)C=CC(Nc1ccccc1I)=O)(O)=O 20 conformation(s) calculated Chembridge-7964279 2 isomer(s) found: c1(oc2ccccc2n1)c1ccc(c(c1)NC(c1ccc(o1)c1cccc(c1)[N@@](O)=O)=O)Cl c1(oc2ccccc2n1)c1ccc(c(c1)NC(c1ccc(o1)c1cccc(c1)[N@](O)=O)=O)Cl 20 conformation(s) calculated Ambinter-CTI-IABR-0005069 2 isomer(s) found: S(c1c(cccc1)C(O[C@@H](C(=O)c1ccccc1)CC)=O)(c1ccc(cc1)[N@@](O)=O)(=O)=O S(c1c(cccc1)C(O[C@@H](C(=O)c1ccccc1)CC)=O)(c1ccc(cc1)[N@](O)=O)(=O)=O 20 conformation(s) calculated Ambinter-FNG0032535 1 isomer(s) found: c1(c(c2c(s1)C[N@@H+](CC2)Cc1ccccc1)C(=O)OCC)NC([C@@H](SC(N1CCOCC1)=S)C)=O 10 conformation(s) calculated Ambinter-7010100048 2 isomer(s) found: c1(ncc(s1)Cc1cc(ccc1)Cl)NC(C(=Cc1oc(cc1)c1ccc(cc1)[N@@](O)=O)C#N)=O c1(ncc(s1)Cc1cc(ccc1)Cl)NC(C(=Cc1oc(cc1)c1ccc(cc1)[N@](O)=O)C#N)=O 20 conformation(s) calculated Ambinter-APAV0022161 1 isomer(s) found: N1C(NC(C1=O)=Cc1cc(c(c(c1)OCC)OCc1ccc(cc1)F)Cl)=O 10 conformation(s) calculated Ambinter-VGN032995 1 isomer(s) found: n1(c2c(c(n1)CCc1ccc(cc1)OC)CCCCN2)c1c(cccc1)C(C)C 10 conformation(s) calculated Chembridge-7533388 2 isomer(s) found: c1(c(cnn1CC)Br)C(NC1CCCCC1)=O xxxxxxxxxAxxxxxxx c1(c(cnn1CC)Br)C(NC1CCCCC1)=O xxxxxxxxxExxxxxxx 20 conformation(s) calculated Specs-AG-690/40720678 2 isomer(s) found: c12nc(n(c1c(=O)n(c(n2C)=O)C)C[C@@H](COc1ccccc1C)O)[N@@H]Cc1ccccc1 c12nc(n(c1c(=O)n(c(n2C)=O)C)C[C@@H](COc1ccccc1C)O)[N@H]Cc1ccccc1 20 conformation(s) calculated Ambinter-A3445/0146294 1 isomer(s) found: N1(C([C@@H]([C@@H]1c1c(ccs1)C)Oc1ccc(cc1)OC)=O)Cc1ccc2c(c1)OCO2 10 conformation(s) calculated Ambinter-A3094/0130978 2 isomer(s) found: c1(sc(c(c1C(=O)OCC)C)C(NC1CCCC1)=O)NC(C1CC1)=O xxxxxxxxxxxxAxxxxxxxxxxxx c1(sc(c(c1C(=O)OCC)C)C(NC1CCCC1)=O)NC(C1CC1)=O xxxxxxxxxxxxExxxxxxxxxxxx 20 conformation(s) calculated Specs-AF-399/41980848 2 isomer(s) found: c12ncccc1c(C[N@@H]c1cccc(n1)C)ccc2O c12ncccc1c(C[N@H]c1cccc(n1)C)ccc2O 20 conformation(s) calculated Specs-AG-690/33035001 1 isomer(s) found: c12c(nc(nc1sc1CCCCc21)C)N 1 conformation(s) calculated Ambinter-CTI-ABK1-0007454 2 isomer(s) found: [N@@](c1c(cccc1)C(Nc1cc(ccc1)O[C@@H](C(c1cc(ccc1)Cl)=O)C)=O)(O)=O [N@](c1c(cccc1)C(Nc1cc(ccc1)O[C@@H](C(c1cc(ccc1)Cl)=O)C)=O)(O)=O 20 conformation(s) calculated Specs-AI-020/34277060 1 isomer(s) found: c1(ccccc1NC(=O)CCC)C(=O)N 10 conformation(s) calculated Chembridge-5936031 2 isomer(s) found: c1(c(nc(s1)NC(=O)C)C)c1csc(n1)[N@@H]c1cccc(c1)O c1(c(nc(s1)NC(=O)C)C)c1csc(n1)[N@H]c1cccc(c1)O 20 conformation(s) calculated Ambinter-MMAZ0000456 1 isomer(s) found: c1(cc(ccc1Cl)n1cnnc1)C(Nc1cc(ccc1)OC)=O 10 conformation(s) calculated Specs-AP-501/42818408 1 isomer(s) found: c1(cnn(c1C)c1ccccc1)C(N(c1ccc(c(c1)Cl)Cl)C)=O 10 conformation(s) calculated Specs-AK-918/40958059 1 isomer(s) found: C(O[C@@H](C(=O)c1ccccc1)C)(c1ccc(cc1)C)=O 10 conformation(s) calculated Ambinter-7210480089 2 isomer(s) found: n12c(/c(sc2nc2c1cccc2)=C\c1c[nH]c2c1cccc2)=O n12c(/c(sc2nc2c1cccc2)=C/c1c[nH]c2c1cccc2)=O 4 conformation(s) calculated Ambinter-A3699/0156916 2 isomer(s) found: n1[nH]c2c(c1)cc(cc2)[N@@H]Cc1c(cccc1)O n1[nH]c2c(c1)cc(cc2)[N@H]Cc1c(cccc1)O 20 conformation(s) calculated Chembridge-6668179 4 isomer(s) found: S(c1c(ccc(c1)C(Nc1ccccc1[N@](O)=O)=O)Cl)([N@@H]Cc1ccco1)(=O)=O S(c1c(ccc(c1)C(Nc1ccccc1[N@](O)=O)=O)Cl)([N@H]Cc1ccco1)(=O)=O S(c1c(ccc(c1)C(Nc1ccccc1[N@@](O)=O)=O)Cl)([N@@H]Cc1ccco1)(=O)=O S(c1c(ccc(c1)C(Nc1ccccc1[N@@](O)=O)=O)Cl)([N@H]Cc1ccco1)(=O)=O 40 conformation(s) calculated Chembridge-7976756 4 isomer(s) found: [N@](c1ccc(cc1[N@@H]Cc1ccco1)N1CCN(CC1)C(c1ccccc1OC)=O)(O)=O [N@](c1ccc(cc1[N@H]Cc1ccco1)N1CCN(CC1)C(c1ccccc1OC)=O)(O)=O [N@@](c1ccc(cc1[N@@H]Cc1ccco1)N1CCN(CC1)C(c1ccccc1OC)=O)(O)=O [N@@](c1ccc(cc1[N@H]Cc1ccco1)N1CCN(CC1)C(c1ccccc1OC)=O)(O)=O 40 conformation(s) calculated Chembridge-5926706 1 isomer(s) found: c1(c(ccc2c1cccc2)O)[C@@H](c1ccc(c(c1)OC)OC)NC(=O)CCC 10 conformation(s) calculated Specs-AN-329/41437756 1 isomer(s) found: C(c1ccc(c(c1)I)C)(Nc1ccc(cc1)N(C(=O)C)C)=O 10 conformation(s) calculated Chembridge-6579751 4 isomer(s) found: C(N1CCN(CC1)c1cccc(c1C)C)(C1CC[NH+](CC1)Cc1ccccc1)=O AxxxxxxxxxxxxxxxxxxxxAxxxxxxx C(N1CCN(CC1)c1cccc(c1C)C)(C1CC[NH+](CC1)Cc1ccccc1)=O AxxxxxxxxxxxxxxxxxxxxExxxxxxx C(N1CCN(CC1)c1cccc(c1C)C)(C1CC[NH+](CC1)Cc1ccccc1)=O ExxxxxxxxxxxxxxxxxxxxAxxxxxxx C(N1CCN(CC1)c1cccc(c1C)C)(C1CC[NH+](CC1)Cc1ccccc1)=O ExxxxxxxxxxxxxxxxxxxxExxxxxxx 40 conformation(s) calculated Ambinter-FNG0028452 1 isomer(s) found: c1(nccs1)NC(=O)CSC(N1CCN(CC1)c1cc(ccc1)Cl)=S 10 conformation(s) calculated Specs-AK-968/41924302 1 isomer(s) found: n1c(cc(c2c1c(ccc2)C)C(=O)[O-])c1ccc(cc1)OCC(C)C 10 conformation(s) calculated Chembridge-7723343 2 isomer(s) found: n12c(nnc1nc(cc2C)C)[N@@H]c1ccc(cc1)OC n12c(nnc1nc(cc2C)C)[N@H]c1ccc(cc1)OC 20 conformation(s) calculated Ambinter-A3039/0128253 1 isomer(s) found: C(C(Nc1cc(ccc1)C(=O)[O-])=O)(=Cc1cc(c(cc1)OC)OC(c1c2c(ccc1)cccc2)=O)C#N 10 conformation(s) calculated Chembridge-5542606 1 isomer(s) found: [NH2+](Cc1cccc(c1)OC)[C@@H](COC)C 10 conformation(s) calculated Chembridge-7529928 1 isomer(s) found: n1c(onc1c1ccc(c(c1)OC)OC)c1ccc(cc1)C 10 conformation(s) calculated Chembridge-6455138 2 isomer(s) found: S([N@@](CC(NCc1ccc(cc1)OC)=O)c1cccc(c1)C)(=O)(=O)c1ccccc1 S([N@](CC(NCc1ccc(cc1)OC)=O)c1cccc(c1)C)(=O)(=O)c1ccccc1 20 conformation(s) calculated Specs-AN-698/40780090 1 isomer(s) found: N1(C(C(SC1=O)=Cc1ccc(o1)N1CCOCC1)=O)CC(Nc1ccc(cc1)C)=O 10 conformation(s) calculated Chembridge-7665902 2 isomer(s) found: c1(cc(cc(c1O)Cl)[N@@](O)=O)C(Nc1ccc(cc1C)C)=O c1(cc(cc(c1O)Cl)[N@](O)=O)C(Nc1ccc(cc1C)C)=O 20 conformation(s) calculated Ambinter-VGN055073 1 isomer(s) found: c1(c2c(n(n1)c1ccc(cc1)C(=O)[O-])NCC2)[C@@H]1[N@@H+](CCCC1)C 4 conformation(s) calculated Chembridge-6061515 1 isomer(s) found: n1(c(c2c(nc1c1ccco1)cccc2)=O)c1ccccn1 4 conformation(s) calculated Chembridge-7219941 1 isomer(s) found: c1(ccc(c(c1C)C)Br)NC(C=Cc1ccco1)=O 10 conformation(s) calculated Chembridge-5344994 1 isomer(s) found: C(Nc1cc(cc(c1)Cl)Cl)(c1ccc(cc1)Cl)=O 8 conformation(s) calculated Chembridge-7892026 1 isomer(s) found: N1(C(c2ccccc2C1=O)=O)CCC(Nc1ccccc1I)=O 10 conformation(s) calculated Ambinter-A3029/0127769 1 isomer(s) found: n1(cccc1)c1ccc(cc1)C(=O)N 4 conformation(s) calculated Ambinter-7011460877 1 isomer(s) found: c12c3CCCCc3sc2nc(n(c1=O)CC=C)SCC(NCc1cc2c(cc1)OCO2)=O 10 conformation(s) calculated Ambinter-7012270578 2 isomer(s) found: c12cc(ccc1nc(cc2[N@@H]c1ccc(cc1)O)C)C(=O)OC c12cc(ccc1nc(cc2[N@H]c1ccc(cc1)O)C)C(=O)OC 16 conformation(s) calculated Specs-AK-968/11368726 1 isomer(s) found: N1(CCc2ccccc2C1)C(c1ccc(cc1)Cl)=O 4 conformation(s) calculated Ambinter-0127441762 1 isomer(s) found: C(c1ccc(cc1)NC(=O)CCC(=O)OC)(=O)N 10 conformation(s) calculated Ambinter-0115030132 1 isomer(s) found: c1(cc(ccc1OC)OC)NC(=O)COc1ccc(cc1)OC 10 conformation(s) calculated Specs-AK-968/40940904 1 isomer(s) found: S(N1CCCC1)(c1ccc(cc1)NC(Nc1cccc(c1)Cl)=O)(=O)=O 10 conformation(s) calculated Specs-AM-879/12160012 1 isomer(s) found: N1C(C(NC1=S)=Cc1ccc(c(c1)Br)F)=O 2 conformation(s) calculated Chembridge-5353388 2 isomer(s) found: S(c1c(cc(cc1C)C)C)([N@@H]c1cccc(c1C)C)(=O)=O S(c1c(cc(cc1C)C)C)([N@H]c1cccc(c1C)C)(=O)=O 20 conformation(s) calculated Specs-AK-968/36936028 2 isomer(s) found: c1(nn(c(c1Br)C)CC(Nc1c(n(n(c1=O)c1ccccc1)C)C)=O)[N@@](O)=O c1(nn(c(c1Br)C)CC(Nc1c(n(n(c1=O)c1ccccc1)C)C)=O)[N@](O)=O 20 conformation(s) calculated Ambinter-0105820490 1 isomer(s) found: N(C(c1ccccc1)c1ccccc1)C(C=Cc1ccc(cc1)OC)=O 10 conformation(s) calculated Ambinter-ALBK0009014 1 isomer(s) found: N1(C([C@@H]2[C@@H](C1=O)CC=C(C2)C)=O)[C@@H](C(OCC(c1ccc(cc1)OC(c1ccc(cc1)Br)=O)=O)=O)C 10 conformation(s) calculated Chembridge-7590303 2 isomer(s) found: S(c1ccc(c(c1)C)OC)([N@@H]c1ccc(cc1)C(C)C)(=O)=O S(c1ccc(c(c1)C)OC)([N@H]c1ccc(cc1)C(C)C)(=O)=O 20 conformation(s) calculated Ambinter-0129720076 1 isomer(s) found: c12c3CCCc3sc2nc(n(c1=O)CC=C)SCC(=O)c1ccccc1 10 conformation(s) calculated Specs-AG-690/40097068 1 isomer(s) found: c1(cc(ccc1OC(c1ccc(cc1)OC)=O)OC)C(=O)C 10 conformation(s) calculated Ambinter-F1105-0104 1 isomer(s) found: C1(N(C(c2c1c(ccc2)NC(C(c1ccccc1)c1ccccc1)=O)=O)C)=O 10 conformation(s) calculated Chembridge-7780332 2 isomer(s) found: S(c1c(ccc(c1)C(=O)[O-])Cl)([N@@H]c1cccc(c1)Br)(=O)=O S(c1c(ccc(c1)C(=O)[O-])Cl)([N@H]c1cccc(c1)Br)(=O)=O 20 conformation(s) calculated Ambinter-F0529-0040 1 isomer(s) found: n1(c(c2c(n1)CSC2)NC(=O)CCc1ccccc1)c1c(cc(cc1)C)C 10 conformation(s) calculated Ambinter-VGN052480 1 isomer(s) found: n1(c2c(c(n1)c1c(cccc1)Br)CCN2)c1c(cc(cc1)C)C 2 conformation(s) calculated Ambinter-0103540232 1 isomer(s) found: c12OCOc1ccc(c2)NC(C=Cc1cc2c(cc1)OCO2)=O 10 conformation(s) calculated Chembridge-7909642 2 isomer(s) found: N1([C@@H](CC(=N1)c1cccc(c1)[N@@H]S(=O)(=O)c1ccccc1)c1cccs1)C(=O)C N1([C@@H](CC(=N1)c1cccc(c1)[N@H]S(=O)(=O)c1ccccc1)c1cccs1)C(=O)C 20 conformation(s) calculated Ambinter-A0374/0017148 1 isomer(s) found: c1cc(ccc1N)Oc1cc2c(cc1)C(N(C2=O)c1ccc(cc1)N)=O 8 conformation(s) calculated Chembridge-5848120 1 isomer(s) found: C(Nc1ccc(cc1)NC(=O)CCC)(=O)Cc1ccccc1 10 conformation(s) calculated Specs-AF-407/34872015 1 isomer(s) found: n12c(c(nc1c1c(cccc1)cc2)SCc1ccccc1)C(=O)OCC 10 conformation(s) calculated Chembridge-7927695 1 isomer(s) found: c12c(c(cc(n1)SCC(N1CCCCC1)=O)C)cccc2C 10 conformation(s) calculated Ambinter-APAV0020523 1 isomer(s) found: N1(C(NC(C1=O)=Cc1cc(c(cc1)OCC(=O)OCC)Br)=O)Cc1ccc(cc1)Cl 10 conformation(s) calculated Ambinter-5030310155 1 isomer(s) found: C(Nc1ccc(cc1)NC(c1ccc(cc1)OC)=O)(c1ccc(cc1)OC)=O 10 conformation(s) calculated Ambinter-A2725/0115779 1 isomer(s) found: c12c(n[nH]c2OC(=C([C@@H]1c1ccc(cc1)O)C#N)N)C12CC3CC(CC(C1)C3)C2 9 conformation(s) calculated Chembridge-7185965 1 isomer(s) found: c1(c(csc1NC(C=Cc1ccc(c(c1)OC)OC)=O)c1ccccc1)C(=O)OCC 10 conformation(s) calculated Chembridge-7753393 1 isomer(s) found: S1[C@@H](CC(C[C@@H]1c1ccccc1OC)=O)c1ccccc1OC 5 conformation(s) calculated Ambinter-0107880025 2 isomer(s) found: S1(C[C@@H]([C@@H](C1)[N@@H]c1cc(ccc1)C)OC(=O)c1ccccc1)(=O)=O S1(C[C@@H]([C@@H](C1)[N@H]c1cc(ccc1)C)OC(=O)c1ccccc1)(=O)=O 20 conformation(s) calculated Ambinter-A2521/0107170 1 isomer(s) found: n1c(nc(nc1N1CCCCC1)OCC=C)N1CCCCC1 10 conformation(s) calculated Chembridge-9005791 1 isomer(s) found: c1(ccc(cc1F)C#N)C(NC12CC3CC(CC(C1)C3)C2)=O 6 conformation(s) calculated Chembridge-6609540 1 isomer(s) found: c1(ccc(cc1OC)SC)C(Nc1ccc(cc1F)Br)=O 10 conformation(s) calculated Ambinter-CTI-MMAZ-0000053 1 isomer(s) found: C(Nc1cc(ccc1)C(=O)[O-])(Cc1c2c(ccc1)cccc2)=O 10 conformation(s) calculated Ambinter-VGN020238 2 isomer(s) found: c1(c(ccc(c1)C)C)[C@@H]([NH+]1CC[NH2+]CC1)c1ccc(cc1)Cl xxxxxxxxAxxxxxxxxxxxxx c1(c(ccc(c1)C)C)[C@@H]([NH+]1CC[NH2+]CC1)c1ccc(cc1)Cl xxxxxxxxExxxxxxxxxxxxx 19 conformation(s) calculated Chembridge-5648773 2 isomer(s) found: n12[C@@H](C(=C(N=c1s/c(c2=O)=C\c1ccccc1)C)C(=O)OCC)c1ccc(c(c1)OC)OC n12[C@@H](C(=C(N=c1s/c(c2=O)=C/c1ccccc1)C)C(=O)OCC)c1ccc(c(c1)OC)OC 20 conformation(s) calculated Chembridge-5613745 4 isomer(s) found: C1(=C(NC=2CCCC(C2[C@@H]1c1cccc(c1)[N@@](O)=O)=O)C)C(OC1CCCCC1)=O xxxxxxxxxxxxxxxxxxxxxxAxxxxxxx C1(=C(NC=2CCCC(C2[C@@H]1c1cccc(c1)[N@@](O)=O)=O)C)C(OC1CCCCC1)=O xxxxxxxxxxxxxxxxxxxxxxExxxxxxx C1(=C(NC=2CCCC(C2[C@@H]1c1cccc(c1)[N@](O)=O)=O)C)C(OC1CCCCC1)=O xxxxxxxxxxxxxxxxxxxxxxAxxxxxxx C1(=C(NC=2CCCC(C2[C@@H]1c1cccc(c1)[N@](O)=O)=O)C)C(OC1CCCCC1)=O xxxxxxxxxxxxxxxxxxxxxxExxxxxxx 40 conformation(s) calculated Specs-AK-968/11367391 1 isomer(s) found: C(c1ccc2OCOc2c1)(NC[C@@H]1CCCO1)=O 10 conformation(s) calculated Specs-AN-465/40854044 1 isomer(s) found: c1(c(cc(cc1Br)CO)OC)OCC(N1CCCCC1)=O 10 conformation(s) calculated Ambinter-CTI-IABR-0006539 1 isomer(s) found: N1(C(c2c(C1=O)cccc2)=O)c1cc(c(cc1Cl)C(OCC(c1cc2c(cc1)cccc2)=O)=O)OC 10 conformation(s) calculated Ambinter-7216571356 1 isomer(s) found: C1(=C(C(N([C@@H]1c1cc(ccc1)Br)CCC[NH+](CC)CC)=O)O)C(c1ccc(cc1)OC)=O 10 conformation(s) calculated Specs-AJ-292/41198322 1 isomer(s) found: N1(C([C@@H]2CC=C(C[C@@H]2C1=O)C)=O)c1ccc(cc1)OC(=O)Cc1ccccc1 10 conformation(s) calculated Chembridge-6616044 1 isomer(s) found: N1(C(c2ccccc2C1=O)=O)OCc1ccc(c(c1)Cl)OCC 10 conformation(s) calculated Ambinter-A2513/0106737 1 isomer(s) found: c1(sc(c(c1C(=O)OCC)C)C(Nc1ccccc1OCC)=O)NC(c1ccccc1F)=O 10 conformation(s) calculated Chembridge-6692437 1 isomer(s) found: n1(c(c(c(n1)C)Br)C)C(c1c(cnn1C)Cl)=O 3 conformation(s) calculated Chembridge-6698109 1 isomer(s) found: c1(sc2CCCCc2c1C(=O)NCC=C)NC(c1ccc(cc1)C)=O 10 conformation(s) calculated Ambinter-7714300129 2 isomer(s) found: C(C1SCSCS1)(Nc1ccc(cc1)F)=O Axxxxxxxxxxxxxxx C(C1SCSCS1)(Nc1ccc(cc1)F)=O Exxxxxxxxxxxxxxx 17 conformation(s) calculated Chembridge-6894323 1 isomer(s) found: N1(C(NC(C(C1=O)=Cc1cc(n(c1C)c1c(cccc1C)CC)C)=O)=O)c1ccc(cc1)C 5 conformation(s) calculated Ambinter-APAV0026204 1 isomer(s) found: N1(C(SC(C1=O)=Cc1c(n(c(c1)C)CC)C)=O)[C@@H](C(=O)OC)C 10 conformation(s) calculated Ambinter-VGN022805 1 isomer(s) found: c12c(nc(cc1)C)cccc2[C@@H]1[NH2+]CCCCC1 3 conformation(s) calculated Chembridge-5923384 1 isomer(s) found: c12OCOc1ccc(c2)CC[N@@H+](Cc1cccc(c1)OC)Cc1ccc(cc1)OCC 10 conformation(s) calculated Ambinter-FNG0026503 1 isomer(s) found: C(N1CCN(CC1)C(=O)OCC)(SCC(Nc1ccc(cc1)C(=O)OCC)=O)=S 10 conformation(s) calculated Ambinter-7112880108 1 isomer(s) found: c1(c(sc2c1CCCC2)NC(c1sccc1)=O)C(N1CCCCC1)=O 10 conformation(s) calculated Chembridge-5240887 1 isomer(s) found: N1(C(NC(C(C1=O)=Cc1ccc(cc1)O)=O)=O)c1ccc(cc1)Br 4 conformation(s) calculated Ambinter-7413920239 1 isomer(s) found: c12nncn2Nc2c(S1)nc1c(n2)cccc1 1 conformation(s) calculated Ambinter-VGN037269 1 isomer(s) found: n1(c2c(c(n1)c1c(cccc1)Br)CCCCN2)C(=O)N 2 conformation(s) calculated Chembridge-7046151 2 isomer(s) found: N1(C(NC(C(C1=O)=Cc1cc(n(c1C)c1ccc(c(c1)[N@@](O)=O)C)C)=O)=O)c1ccc(c(c1)Cl)C N1(C(NC(C(C1=O)=Cc1cc(n(c1C)c1ccc(c(c1)[N@](O)=O)C)C)=O)=O)c1ccc(c(c1)Cl)C 20 conformation(s) calculated Ambinter-7012790050 1 isomer(s) found: c12ncnn2[C@@H](C=C(N1)c1ccccc1)c1ccc(cc1)OC 10 conformation(s) calculated Chembridge-6239959 2 isomer(s) found: C(N1CC[NH+](CC1)Cc1ccc2OCOc2c1)(Nc1ccccc1)=O xxxxxxxAxxxxxxxxxxxxxxxxx C(N1CC[NH+](CC1)Cc1ccc2OCOc2c1)(Nc1ccccc1)=O xxxxxxxExxxxxxxxxxxxxxxxx 20 conformation(s) calculated Ambinter-BB0112790035 1 isomer(s) found: N1(C(SC(C1=O)=Cc1c(cc(cc1)Cl)Cl)=S)CC(=O)[O-] 10 conformation(s) calculated Ambinter-7115250006 4 isomer(s) found: n1c(n(c2c(c1=S)CCCC2)CC[NH+]1CC[NH2+]CC1)c1ccc(cc1)[N@@](O)=O xxxxxxxxxxxxAxxxxxxxxxxxxxxx n1c(n(c2c(c1=S)CCCC2)CC[NH+]1CC[NH2+]CC1)c1ccc(cc1)[N@@](O)=O xxxxxxxxxxxxExxxxxxxxxxxxxxx n1c(n(c2c(c1=S)CCCC2)CC[NH+]1CC[NH2+]CC1)c1ccc(cc1)[N@](O)=O xxxxxxxxxxxxAxxxxxxxxxxxxxxx n1c(n(c2c(c1=S)CCCC2)CC[NH+]1CC[NH2+]CC1)c1ccc(cc1)[N@](O)=O xxxxxxxxxxxxExxxxxxxxxxxxxxx 40 conformation(s) calculated Specs-AF-399/15032618 2 isomer(s) found: c/1(scc(n1CC=C)c1ccc(cc1)C)=N\c1cccc(c1)O c/1(scc(n1CC=C)c1ccc(cc1)C)=N/c1cccc(c1)O 20 conformation(s) calculated Chembridge-7988881 4 isomer(s) found: c12c([nH]c(c1C)C(OC1CCC(CC1)C)=O)C[C@@H](CC2=O)c1ccc(cc1)OC xxxxxxxAxxxxxxAxxxxxxxxxxxxxx c12c([nH]c(c1C)C(OC1CCC(CC1)C)=O)C[C@@H](CC2=O)c1ccc(cc1)OC xxxxxxxAxxxxxxExxxxxxxxxxxxxx c12c([nH]c(c1C)C(OC1CCC(CC1)C)=O)C[C@@H](CC2=O)c1ccc(cc1)OC xxxxxxxExxxxxxAxxxxxxxxxxxxxx c12c([nH]c(c1C)C(OC1CCC(CC1)C)=O)C[C@@H](CC2=O)c1ccc(cc1)OC xxxxxxxExxxxxxExxxxxxxxxxxxxx 40 conformation(s) calculated Ambinter-0129660891 1 isomer(s) found: N1(CCN(CC1)N=Cc1cc2c(cc1)OCO2)c1ncccc1 4 conformation(s) calculated Ambinter-0108430003 1 isomer(s) found: C(c1cc(c(cc1)OC)OC)(Oc1cc(cc(c1)C)OC(c1cc(c(cc1)OC)OC)=O)=O 10 conformation(s) calculated Ambinter-0103700905 2 isomer(s) found: S([N@@H]c1nccs1)(c1ccc(cc1)NC(c1ccc(cc1)Cl)=O)(=O)=O S([N@H]c1nccs1)(c1ccc(cc1)NC(c1ccc(cc1)Cl)=O)(=O)=O 20 conformation(s) calculated Ambinter-5080351156 1 isomer(s) found: N1(C(SC(C1=O)=Cc1ccc(cc1)OC)=S)c1c(cccc1)C 4 conformation(s) calculated Specs-AK-968/12102365 1 isomer(s) found: N#CCC(NCc1ccc(cc1)C)=O 10 conformation(s) calculated Chembridge-5922519 2 isomer(s) found: S(c1c(ccc(c1)C(Nc1cccc(c1)C(=O)[O-])=O)C)([N@@H]c1cccc(c1)C(=O)C)(=O)=O S(c1c(ccc(c1)C(Nc1cccc(c1)C(=O)[O-])=O)C)([N@H]c1cccc(c1)C(=O)C)(=O)=O 20 conformation(s) calculated Chembridge-5263459 2 isomer(s) found: N1(CC[NH+](CC1)Cc1cc(c(c(c1)Br)O)OC)c1cccc(c1)Cl xxxxxxAxxxxxxxxxxxxxxxxx N1(CC[NH+](CC1)Cc1cc(c(c(c1)Br)O)OC)c1cccc(c1)Cl xxxxxxExxxxxxxxxxxxxxxxx 20 conformation(s) calculated Ambinter-A3621/0153573 2 isomer(s) found: c1(nc(nc(n1)Cl)[N@@H]CC)Sc1nc(cc(n1)C)C c1(nc(nc(n1)Cl)[N@H]CC)Sc1nc(cc(n1)C)C 20 conformation(s) calculated Ambinter-A1566/0068254 2 isomer(s) found: c1(n2c(nc1c1cc(c(cc1)O)OCC)cccc2)N=Cc1cc(ccc1Cl)[N@@](O)=O c1(n2c(nc1c1cc(c(cc1)O)OCC)cccc2)N=Cc1cc(ccc1Cl)[N@](O)=O 20 conformation(s) calculated Ambinter-A2029/0085220 1 isomer(s) found: c1(c(cccc1)NC(c1ccc(cc1)NC(c1cc(ccc1)OCCC)=O)=O)C(=O)[O-] 10 conformation(s) calculated Ambinter-0115030276 1 isomer(s) found: C(Nc1cc(ccc1OC)OC)(c1cc(ccc1)Cl)=O 10 conformation(s) calculated Specs-AN-698/42006852 1 isomer(s) found: N1(C(C(SC1=O)=Cc1ccc(o1)Sc1[nH]c2ccccc2n1)=O)CC(Nc1c(cccc1C)C)=O 10 conformation(s) calculated Specs-AK-968/15363020 1 isomer(s) found: c1(ccc(o1)COc1ccc(cc1)C(C)(C)C)C(OC(C)C)=O 10 conformation(s) calculated Chembridge-7998339 1 isomer(s) found: c1(cc(ccc1OC)C)NC(=O)CC[C@@H]1COc2ccccc2O1 10 conformation(s) calculated Ambinter-A2144/0090015 1 isomer(s) found: c12n(c3c(n2nc(c1C=O)C)cccc3)C 2 conformation(s) calculated Ambinter-VGN021427 4 isomer(s) found: c1(c(cc(c(c1)Cl)C)OCC)C[NH+]1CCC(CC1)C(=O)[O-] xxxxxxxxxxxAxxxxxxAxx c1(c(cc(c(c1)Cl)C)OCC)C[NH+]1CCC(CC1)C(=O)[O-] xxxxxxxxxxxAxxxxxxExx c1(c(cc(c(c1)Cl)C)OCC)C[NH+]1CCC(CC1)C(=O)[O-] xxxxxxxxxxxExxxxxxAxx c1(c(cc(c(c1)Cl)C)OCC)C[NH+]1CCC(CC1)C(=O)[O-] xxxxxxxxxxxExxxxxxExx 40 conformation(s) calculated Ambinter-7112810010 1 isomer(s) found: c12sc(c(c2c(nc(n1)SCc1n[nH]c(c1)O)N)C)C 10 conformation(s) calculated Chembridge-7532711 1 isomer(s) found: C(Nc1cc(c(c(c1)Cl)O)Cl)(c1ccc(cc1)OC(=O)CC)=O 10 conformation(s) calculated Chembridge-7292301 1 isomer(s) found: n1(c(cc(n1)C)C)C(c1c2c(nc(c1)c1ccc(o1)C)cccc2)=O 6 conformation(s) calculated Ambinter-A2236/0094107 1 isomer(s) found: C(N1CCN(CC1)c1c(cc(cc1)C(=O)CC)F)(=O)c1ccccc1 10 conformation(s) calculated Ambinter-0115540510 1 isomer(s) found: C(NCc1ccccc1)(CCOc1ccccc1)=O 10 conformation(s) calculated Specs-AP-970/42897603 1 isomer(s) found: c1(c(cccc1Cl)Cl)COc1ccc(cc1OC)C[NH2+]Cc1ccccn1 10 conformation(s) calculated Ambinter-7011460969 2 isomer(s) found: C1([C@@H]2CC[C@@]1(C(C2)=O)CS([N@@H]c1ccc(cc1)C)(=O)=O)(C)C C1([C@@H]2CC[C@@]1(C(C2)=O)CS([N@H]c1ccc(cc1)C)(=O)=O)(C)C 20 conformation(s) calculated Specs-AO-081/42297819 2 isomer(s) found: S([N@@](CC(NCc1ccc(cc1)C)=O)C1CCCCC1)(=O)(=O)C xAxxxxxxxxxxxxxxxxxxxxx S([N@@](CC(NCc1ccc(cc1)C)=O)C1CCCCC1)(=O)(=O)C xExxxxxxxxxxxxxxxxxxxxx 20 conformation(s) calculated Ambinter-ALBK0009132 1 isomer(s) found: N1(C(c2c(C1=O)cccc2)=O)CCC(OCC(c1ccc(cc1)OC(c1cc(c(cc1)Cl)Cl)=O)=O)=O 10 conformation(s) calculated Ambinter-0127443068 1 isomer(s) found: S(c1ccc(cc1)NC(c1cc(ccc1)C)=O)(=O)(=O)N 10 conformation(s) calculated Chembridge-7035015 1 isomer(s) found: N1(C([C@@H]2[C@@H]3C=C[C@@H]([C@@]2(C1=O)C)C3)=O)c1cccc(c1)C 2 conformation(s) calculated Ambinter-0129620206 1 isomer(s) found: n12c3ccccc3nc2c(c2c(c1N1CCCC1)CCC2)C#N 2 conformation(s) calculated Ambinter-0103331308 1 isomer(s) found: N1(C(C(SC1=S)=Cc1cc(c(cc1)O)OC)=O)NC(c1c(cccc1)O)=O 10 conformation(s) calculated Chembridge-7932240 2 isomer(s) found: c1(cn(c2cc(c(cc2c1=O)F)N1CCN(CC1)C([N@@H][C@@H](c1ccc(cc1)F)C)=S)CC)C(=O)[O-] c1(cn(c2cc(c(cc2c1=O)F)N1CCN(CC1)C([N@H][C@@H](c1ccc(cc1)F)C)=S)CC)C(=O)[O-] 20 conformation(s) calculated Ambinter-VSEM0002532 1 isomer(s) found: c12cc(c(cc2c2c(o1)cccc2)OC)NC(c1cc2c(cc1)cccc2)=O 8 conformation(s) calculated Chembridge-5284475 2 isomer(s) found: S([N@@H]c1c(ccc(c1)Cl)Cl)(c1ccc(cc1)Cl)(=O)=O S([N@H]c1c(ccc(c1)Cl)Cl)(c1ccc(cc1)Cl)(=O)=O 20 conformation(s) calculated Ambinter-VGN034080 2 isomer(s) found: n1(c2c(c(n1)c1ccc(cc1)C)CCCCN2)c1cc(ccc1C)[N@@](O)=O n1(c2c(c(n1)c1ccc(cc1)C)CCCCN2)c1cc(ccc1C)[N@](O)=O 20 conformation(s) calculated Chembridge-6132055 1 isomer(s) found: c1(c2c(sc1N)CCCCCC2)C(=O)OCC 7 conformation(s) calculated Specs-AK-777/37076006 1 isomer(s) found: C=1(C2([C@@H](C(NC1SCC(C13CC4CC(CC(C1)C4)C3)=O)=O)C#N)CCCCC2)C#N 10 conformation(s) calculated Chembridge-7904630 1 isomer(s) found: S(N1CCN(CC1)C(c1cccc(c1)Br)=O)(N1CCOCC1)(=O)=O 10 conformation(s) calculated Ambinter-A1739/0073867 1 isomer(s) found: O[C@@]1(CC([C@@H]([C@@H]([C@@H]1C(=O)OCC)c1cc(ccc1)F)C(=O)OCC)=O)C 10 conformation(s) calculated Chembridge-7795047 2 isomer(s) found: c1(sc2CCCc2c1C(=O)OC)[N@@H]C(N1[C@@H](CCc2c1ccc(c2)F)C)=S c1(sc2CCCc2c1C(=O)OC)[N@H]C(N1[C@@H](CCc2c1ccc(c2)F)C)=S 20 conformation(s) calculated Ambinter-ALBK0005449 1 isomer(s) found: N1(C([C@@H]2[C@@H](C1=O)[C@@H]1C[C@@H]2C(=C1)C)=O)c1ccc(cc1)C(Nc1c(cc(cc1)OC)OC)=O 10 conformation(s) calculated Chembridge-6434965 1 isomer(s) found: c1(cc(ccc1I)NC(c1ccc(cc1)F)=O)C(=O)[O-] 10 conformation(s) calculated Specs-AK-968/40707764 2 isomer(s) found: c1(c(c(nn1C)C)Br)C(Nc1ccc(cc1Cl)[N@@](O)=O)=O c1(c(c(nn1C)C)Br)C(Nc1ccc(cc1Cl)[N@](O)=O)=O 20 conformation(s) calculated Chembridge-5582991 1 isomer(s) found: c12nc(n(c(c1cnn2c1ccccc1)=O)c1cccc(c1)C)Cc1ccccc1 10 conformation(s) calculated Ambinter-APAV0023241 2 isomer(s) found: S(N1CCC(CC1)C(N1CCCC1)=O)(c1ccc(cc1)F)(=O)=O xxxxxxxAxxxxxxxxxxxxxxx S(N1CCC(CC1)C(N1CCCC1)=O)(c1ccc(cc1)F)(=O)=O xxxxxxxExxxxxxxxxxxxxxx 20 conformation(s) calculated Specs-AM-807/41931216 1 isomer(s) found: C12(C(=C(SC(=C2C#N)N)N)C#N)C(N(CC)c2ccccc12)=O 3 conformation(s) calculated Specs-AP-263/43241317 2 isomer(s) found: N1(CC[NH+](CC1)C[C@@H](COc1ccc(cc1)c1ccccc1)O)c1ccccc1Cl xxxxxxAxxxxxxxxxxxxxxxxxxxxxxx N1(CC[NH+](CC1)C[C@@H](COc1ccc(cc1)c1ccccc1)O)c1ccccc1Cl xxxxxxExxxxxxxxxxxxxxxxxxxxxxx 20 conformation(s) calculated Chembridge-7957265 2 isomer(s) found: S([N@@](CC(N1CCN(CC1)c1ccccc1OC)=O)c1ccccc1)(N(C)C)(=O)=O S([N@](CC(N1CCN(CC1)c1ccccc1OC)=O)c1ccccc1)(N(C)C)(=O)=O 20 conformation(s) calculated Specs-AK-968/41025033 1 isomer(s) found: N1(C([C@@H](N(C1=S)Cc1ccncc1)CC(Nc1ccc(cc1)C)=O)=O)c1ccc(cc1)Cl 10 conformation(s) calculated Ambinter-7013060045 2 isomer(s) found: c1(c2c(ncn1)ccc(c2)Br)[N@@H]c1cc(ccc1OC)OC c1(c2c(ncn1)ccc(c2)Br)[N@H]c1cc(ccc1OC)OC 15 conformation(s) calculated Chembridge-9005005 1 isomer(s) found: c1(ccc(o1)C#N)c1cccc(c1Cl)Cl 2 conformation(s) calculated Chembridge-7908592 1 isomer(s) found: S([N@@](Cc1ccccc1)C)(c1ccc(cc1)NC(c1c(onc1c1ccccc1Cl)C)=O)(=O)=O 10 conformation(s) calculated Specs-AK-968/11368747 1 isomer(s) found: C(Nc1ccccc1C(C)C)(c1ccc(cc1)C)=O 10 conformation(s) calculated Ambinter-7011830137 1 isomer(s) found: c1(c(c2c(nc1C)ccc(c2)OC)O)C[N@@H+](Cc1ccccc1)C 10 conformation(s) calculated Chembridge-6180142 2 isomer(s) found: S([N@@](CC(Nc1ccccc1Cl)=O)c1ccc(cc1)Oc1ccccc1)(=O)(=O)C S([N@](CC(Nc1ccccc1Cl)=O)c1ccc(cc1)Oc1ccccc1)(=O)(=O)C 20 conformation(s) calculated Specs-AG-205/15157961 1 isomer(s) found: C12(C(O[C@@H](C(C1=O)(C)C)c1ccc(c(c1)OC)OC)=O)CCCCC2 6 conformation(s) calculated Specs-AN-652/42125620 1 isomer(s) found: c1(cc(ccc1Br)Br)C(N[C@@H](c1ccccc1)C)=O 10 conformation(s) calculated Chembridge-7421069 1 isomer(s) found: C1(C(NC(N(C1=O)C)=S)=O)=Cc1cc(n(c1C)CCOC)C 10 conformation(s) calculated Ambinter-F1109-0189 1 isomer(s) found: c1(sc2c(c1N)cc1c(n2)CCCC1=O)C(Nc1ccc(cc1)C)=O 8 conformation(s) calculated Chembridge-6096121 2 isomer(s) found: N1(C(c2ccc(cc2C1=O)Oc1cccc(c1)[N@@](O)=O)=O)c1cc(on1)C N1(C(c2ccc(cc2C1=O)Oc1cccc(c1)[N@](O)=O)=O)c1cc(on1)C 20 conformation(s) calculated Ambinter-7012621149 1 isomer(s) found: n1(c(nnc1C)S)N=Cc1oc(cc1)C 2 conformation(s) calculated Chembridge-7944619 1 isomer(s) found: C(N1CCCC1)(COc1cc(ccc1Cl)C)=O 10 conformation(s) calculated Ambinter-PMOS0003820 [ERROR] some energy parameters may be missing (is the molecule ADME/tox compliant?) Ambinter-0125350014 1 isomer(s) found: c1(c(cc(c(c1)C)OC)O)C(Cc1nc(sc1)C)=O 10 conformation(s) calculated Ambinter-0104580097 1 isomer(s) found: c1(c(c2c(s1)CCCC2)C(=O)N)NC(c1ccc(cc1)Cl)=O 10 conformation(s) calculated Ambinter-A2859/0120525 1 isomer(s) found: n1(cnnn1)c1ccc(cc1)OCC(Nc1ccc2nc(ccc2c1)C)=O 10 conformation(s) calculated Ambinter-A2573/0109766 4 isomer(s) found: S([N@H]C[C@@H]([N@@H]c1ccccc1)c1ccccc1)(c1ccc(cc1)Cl)(=O)=O S([N@H]C[C@@H]([N@H]c1ccccc1)c1ccccc1)(c1ccc(cc1)Cl)(=O)=O S([N@@H]C[C@@H]([N@@H]c1ccccc1)c1ccccc1)(c1ccc(cc1)Cl)(=O)=O S([N@@H]C[C@@H]([N@H]c1ccccc1)c1ccccc1)(c1ccc(cc1)Cl)(=O)=O 40 conformation(s) calculated Chembridge-9012584 1 isomer(s) found: C1([C@@H](C2CCN1CC2)O)=Cc1cc(c(c(c1)Br)OCC)OCC 4 conformation(s) calculated Chembridge-5253045 2 isomer(s) found: S(c1c(ccc(c1)C(Nc1ccc(cc1)C(=O)[O-])=O)C)([N@@H]c1ccc(cc1)OC)(=O)=O S(c1c(ccc(c1)C(Nc1ccc(cc1)C(=O)[O-])=O)C)([N@H]c1ccc(cc1)OC)(=O)=O 20 conformation(s) calculated Chembridge-5856989 2 isomer(s) found: n1(c(nnc1c1ccc(cc1)[N@@](O)=O)SCC=C)c1ccccc1 n1(c(nnc1c1ccc(cc1)[N@](O)=O)SCC=C)c1ccccc1 20 conformation(s) calculated Chembridge-5895641 1 isomer(s) found: S([N@@](CC(Nc1c(ccc(c1)Cl)C)=O)Cc1ccccc1)(c1ccc(cc1)OC)(=O)=O 10 conformation(s) calculated Ambinter-7010020286 1 isomer(s) found: c1(c(cccc1C)C(C)C)NC(Oc1ccccc1)=O 6 conformation(s) calculated Chembridge-5863822 1 isomer(s) found: c12c([nH]c(c1c(cccc2OCC)=O)C)C 3 conformation(s) calculated Ambinter-A0431/0019939 2 isomer(s) found: C1C[NH+](CCO1)Cn1c(oc2c1c(cc(c2)Cl)Br)=O xxxxxxAxxxxxxxxxxxx C1C[NH+](CCO1)Cn1c(oc2c1c(cc(c2)Cl)Br)=O xxxxxxExxxxxxxxxxxx 17 conformation(s) calculated Ambinter-FNG0036979 2 isomer(s) found: C(N1CC[NH+](CC1)Cc1ccccc1)(=S)SCCC(Nc1cc(ccc1OC)OC)=O xxxxxxxAxxxxxxxxxxxxxxxxxxxxxxx C(N1CC[NH+](CC1)Cc1ccccc1)(=S)SCCC(Nc1cc(ccc1OC)OC)=O xxxxxxxExxxxxxxxxxxxxxxxxxxxxxx 20 conformation(s) calculated Chembridge-7775897 2 isomer(s) found: c1(nnc(s1)COCC)NC(c1ccc(c(c1)[N@@](O)=O)OC)=O c1(nnc(s1)COCC)NC(c1ccc(c(c1)[N@](O)=O)OC)=O 20 conformation(s) calculated Chembridge-7990723 1 isomer(s) found: n1(c(nnc1c1cccc(c1)C)SCC(Nc1cccc(c1)Br)=O)CC=C 10 conformation(s) calculated Chembridge-7631704 2 isomer(s) found: [N@@](c1cccc(c1)C(Nc1cnc2ccccc2c1)=O)(O)=O [N@](c1cccc(c1)C(Nc1cnc2ccccc2c1)=O)(O)=O 20 conformation(s) calculated Chembridge-6238040 1 isomer(s) found: c1(c(oc2c1cc(c(c2)Br)OCC(c1ccc(cc1)OC)=O)C)C(=O)OC 10 conformation(s) calculated Chembridge-7880843 2 isomer(s) found: N1([C@@H](CC(=N1)c1ccc(cc1)Br)c1ccc(cc1)[N@@](O)=O)C(=O)CC N1([C@@H](CC(=N1)c1ccc(cc1)Br)c1ccc(cc1)[N@](O)=O)C(=O)CC 20 conformation(s) calculated Chembridge-7985515 1 isomer(s) found: S(n1cnc(c1)C)(c1c(cc(c(c1)C(C)C)C)OCC)(=O)=O 10 conformation(s) calculated Ambinter-7211790287 1 isomer(s) found: c1(c(sc(c1c1ccccc1)C)N)C(=O)OCC 10 conformation(s) calculated Chembridge-7850191 1 isomer(s) found: n1c2c(oc1c1cccc(c1)NC(c1ccc(c(c1)Cl)C)=O)ccc(c2)OC 10 conformation(s) calculated Specs-AE-842/05093043 1 isomer(s) found: C=1([C@@H](CC(NC1C)=O)c1ccc(cc1)Cl)C(=O)OC 7 conformation(s) calculated Chembridge-7925085 1 isomer(s) found: C(c1ccccc1NC(c1ccco1)=O)(N(Cc1ccccc1)C)=O 10 conformation(s) calculated Chembridge-7656423 1 isomer(s) found: c1(scc(c1C(=O)OCC)c1ccc(c(c1)OC)OC)NC(c1ccc(cc1)F)=O 10 conformation(s) calculated Specs-AK-968/12096319 2 isomer(s) found: C=12[C@@H](N(c3ccccc3NC1CC(CC2=O)(C)C)C(=O)CC)c1ccc(cc1)[N@@](O)=O C=12[C@@H](N(c3ccccc3NC1CC(CC2=O)(C)C)C(=O)CC)c1ccc(cc1)[N@](O)=O 20 conformation(s) calculated Chembridge-5923484 2 isomer(s) found: C1(N(C(C(C(N1C)=O)=C[N@@H]c1ccc(cc1)N(CC)CC)=O)C)=S C1(N(C(C(C(N1C)=O)=C[N@H]c1ccc(cc1)N(CC)CC)=O)C)=S 20 conformation(s) calculated Ambinter-0109770342 1 isomer(s) found: c1(c(cccc1C(C)C)C(C)C)NC(C=Cc1ccc(cc1)OC)=O 1 conformation(s) calculated Chembridge-6726874 1 isomer(s) found: S([N@@](CC(N1CCCCC1)=O)Cc1ccc(cc1Cl)Cl)(=O)(=O)c1ccccc1 10 conformation(s) calculated Chembridge-5710109 1 isomer(s) found: C=12[C@@H](C(=C(NC1C[C@@H](CC2=O)c1ccc(cc1)Cl)C)C#N)c1ccc(cc1)CC 10 conformation(s) calculated Ambinter-7114551873 2 isomer(s) found: S(c1c2c3c(cc1)NC(c3ccc2)=O)([N@@H]c1cc2c(cc1)oc(c2C(=O)C)C)(=O)=O S(c1c2c3c(cc1)NC(c3ccc2)=O)([N@H]c1cc2c(cc1)oc(c2C(=O)C)C)(=O)=O 20 conformation(s) calculated Ambinter-APAV0014640 1 isomer(s) found: N1(C(NC(C(C1=O)=Cc1cc(c(c(c1)OCC)O)I)=O)=S)c1ccc(cc1)OC 10 conformation(s) calculated Chembridge-7978847 2 isomer(s) found: S([N@@](CC(Nc1cccc(c1C)[N@@](O)=O)=O)CCc1ccccc1)(c1ccc(cc1)Cl)(=O)=O S([N@@](CC(Nc1cccc(c1C)[N@](O)=O)=O)CCc1ccccc1)(c1ccc(cc1)Cl)(=O)=O 20 conformation(s) calculated Ambinter-A1032/0048344 1 isomer(s) found: c1ccc(cc1)C=CC(Nc1nc(ccc1)C)=O 10 conformation(s) calculated Chembridge-5602478 1 isomer(s) found: C1(=C(NC(N[C@@H]1c1cccc(c1)O)=O)C)C(=O)OCCc1ccccc1 10 conformation(s) calculated Ambinter-5080351169 1 isomer(s) found: N1(C(SC(C1=O)=Cc1ccccc1)=S)c1ccc(cc1)OC 8 conformation(s) calculated Chembridge-7705524 1 isomer(s) found: c1(ccccc1OC(=O)C)C(OCc1ccc2ccccc2c1)=O 10 conformation(s) calculated Ambinter-CTI-ABK1-0001568 1 isomer(s) found: c1(c(cccc1)NC(=O)Cc1ccccc1)C(OCC(c1ccc(cc1)Br)=O)=O 10 conformation(s) calculated Chembridge-7606938 1 isomer(s) found: n1(c(nnc1Cc1ccccc1)SCC(Nc1ccccc1Cl)=O)C 10 conformation(s) calculated Chembridge-7270421 1 isomer(s) found: c1(cc(on1)C)NC([C@@H](Oc1ccccc1)CC)=O 10 conformation(s) calculated Ambinter-CTI-XRAM-0000801 1 isomer(s) found: c1(c(cc(cc1OC)C[NH2+]C12C[C@@]3(C[C@@](CC(C1)C3)(C2)C)C)Cl)OCC(=O)N 10 conformation(s) calculated Chembridge-9007514 1 isomer(s) found: n1c(onc1c1ccc(cc1)OC)CNC(=O)COc1ccccc1Cl 10 conformation(s) calculated Ambinter-7013191652 1 isomer(s) found: c1(c(cc(cc1OCC)C(=O)[O-])OCC)OCC 10 conformation(s) calculated Chembridge-5260464 1 isomer(s) found: C(Nc1ccccc1C#N)(c1ccco1)=O 8 conformation(s) calculated Ambinter-AZAM0003751 [ERROR] an internal problem occured. Please try again this compound Ambinter-7011460355 2 isomer(s) found: S(c1c(c(cc(c1C)C)C)C)([N@@H]CC(=O)[O-])(=O)=O S(c1c(c(cc(c1C)C)C)C)([N@H]CC(=O)[O-])(=O)=O 20 conformation(s) calculated Specs-AD-310/37069036 1 isomer(s) found: c1(nc2ccccc2n1N)[C@H](O)C 3 conformation(s) calculated Specs-AK-968/40038876 1 isomer(s) found: c1(nc(cc(n1)c1ccccc1O)c1ccccc1)n1c(cc(n1)C)C 10 conformation(s) calculated Chembridge-6707109 [ERROR] an internal problem occured. Please try again this compound Chembridge-7997897 1 isomer(s) found: n1c(onc1c1ccc(cc1)OC)CNC(=O)COc1ccc(c(c1)C)Cl 10 conformation(s) calculated Chembridge-5537034 2 isomer(s) found: [N@@](c1cccc(c1)C[NH2+][C@@H](Cc1ccccc1)c1ccccc1)(O)=O [N@](c1cccc(c1)C[NH2+][C@@H](Cc1ccccc1)c1ccccc1)(O)=O 20 conformation(s) calculated Chembridge-5102031 1 isomer(s) found: [n]1(ccc2cc(c(cc2c1C)OC)OC)C 3 conformation(s) calculated Chembridge-7104248 1 isomer(s) found: S(N1CCCCC1)(c1ccc(cc1)C(Nc1cccc(c1)F)=O)(=O)=O 10 conformation(s) calculated Chembridge-7933170 2 isomer(s) found: [N@@](c1ccc(cc1)C(=Cc1ccccc1OCc1ccccc1C)C#N)(O)=O [N@](c1ccc(cc1)C(=Cc1ccccc1OCc1ccccc1C)C#N)(O)=O 20 conformation(s) calculated Ambinter-0109370497 1 isomer(s) found: c1(c(cc(cc1)C(=O)OC)NC(C=Cc1ccc(cc1)C(C)C)=O)C(=O)OC 10 conformation(s) calculated Specs-AK-968/13027806 1 isomer(s) found: c1(c(c(sc1NC(c1ccc(cc1)C)=O)C)C)C(OC(C)C)=O 10 conformation(s) calculated Specs-AH-487/41654025 1 isomer(s) found: N1(C(C(NC1=O)=Cc1cc(n(c1C)c1cccc(c1)I)C)=O)Cc1ccccc1F 10 conformation(s) calculated Chembridge-7809529 8 isomer(s) found: S(C[C@@H]([NH+]1CCCC1)C[NH+]1CCCC1)(c1ccc(cc1)[N@@](O)=O)(=O)=O xxAxxxxxAxxxxxxxxxxxxxxxx S(C[C@@H]([NH+]1CCCC1)C[NH+]1CCCC1)(c1ccc(cc1)[N@@](O)=O)(=O)=O xxAxxxxxExxxxxxxxxxxxxxxx S(C[C@@H]([NH+]1CCCC1)C[NH+]1CCCC1)(c1ccc(cc1)[N@@](O)=O)(=O)=O xxExxxxxAxxxxxxxxxxxxxxxx S(C[C@@H]([NH+]1CCCC1)C[NH+]1CCCC1)(c1ccc(cc1)[N@@](O)=O)(=O)=O xxExxxxxExxxxxxxxxxxxxxxx S(C[C@@H]([NH+]1CCCC1)C[NH+]1CCCC1)(c1ccc(cc1)[N@](O)=O)(=O)=O xxAxxxxxAxxxxxxxxxxxxxxxx S(C[C@@H]([NH+]1CCCC1)C[NH+]1CCCC1)(c1ccc(cc1)[N@](O)=O)(=O)=O xxAxxxxxExxxxxxxxxxxxxxxx S(C[C@@H]([NH+]1CCCC1)C[NH+]1CCCC1)(c1ccc(cc1)[N@](O)=O)(=O)=O xxExxxxxAxxxxxxxxxxxxxxxx S(C[C@@H]([NH+]1CCCC1)C[NH+]1CCCC1)(c1ccc(cc1)[N@](O)=O)(=O)=O xxExxxxxExxxxxxxxxxxxxxxx 80 conformation(s) calculated Ambinter-0110420154 1 isomer(s) found: C(c1occc1)(Nc1cc(ccc1)Cl)=O 8 conformation(s) calculated Ambinter-APAV0005193 [ERROR] an internal problem occured. Please try again this compound Chembridge-7944735 1 isomer(s) found: C(Nc1c(ccc(c1)C(C)(C)C)OC)(c1ccco1)=O 10 conformation(s) calculated Chembridge-5259685 4 isomer(s) found: [NH+]1(CC[NH+](CC1)Cc1ccc2OCOc2c1)Cc1cccnc1 xxxxxxAxxxxxxxxxAxxxxxx [NH+]1(CC[NH+](CC1)Cc1ccc2OCOc2c1)Cc1cccnc1 xxxxxxAxxxxxxxxxExxxxxx [NH+]1(CC[NH+](CC1)Cc1ccc2OCOc2c1)Cc1cccnc1 xxxxxxExxxxxxxxxAxxxxxx [NH+]1(CC[NH+](CC1)Cc1ccc2OCOc2c1)Cc1cccnc1 xxxxxxExxxxxxxxxExxxxxx 40 conformation(s) calculated Ambinter-7010280089 1 isomer(s) found: c1(sc(nn1)C)NC(=O)COc1ccc(cc1)C(c1ccccc1)(C)C 10 conformation(s) calculated Ambinter-0129720342 1 isomer(s) found: n12c3ccccc3c(cc2nnc1SCC(c1c(n(c(c1)C)c1ccc(cc1)C)C)=O)C 10 conformation(s) calculated Chembridge-5724976 2 isomer(s) found: S([N@@](c1c(ccc(c1)OC)OC)CC(Nc1ccc(cc1)C)=O)(c1ccc(c(c1)OC)OC)(=O)=O S([N@](c1c(ccc(c1)OC)OC)CC(Nc1ccc(cc1)C)=O)(c1ccc(c(c1)OC)OC)(=O)=O 20 conformation(s) calculated Chembridge-7924341 1 isomer(s) found: c1(cc(nc2c1cc(cc2)C)c1ccncc1)C(N1CCCCCC1)=O 8 conformation(s) calculated Ambinter-F1420-1484 1 isomer(s) found: S(c1cc2c(cc1)nc(s2)NC(=O)C)(N1CCCCC1)(=O)=O 10 conformation(s) calculated Chembridge-7261303 1 isomer(s) found: C(c1ccc(cc1)OCC(c1ccc(c(c1)C)C)=O)(=O)OC 10 conformation(s) calculated Ambinter-7214910113 1 isomer(s) found: n12c3ccccc3sc2nnc1SCc1ccc(cc1)C#N 9 conformation(s) calculated Ambinter-APAV0012083 1 isomer(s) found: c1(c(cccc1Cl)NC(=O)CCCc1ccc(cc1)OC)C 10 conformation(s) calculated Ambinter-7013590692 2 isomer(s) found: S([N@@H]c1ncccc1)(c1ccc(cc1)NC(=O)COc1ccc(cc1)C(C)C)(=O)=O S([N@H]c1ncccc1)(c1ccc(cc1)NC(=O)COc1ccc(cc1)C(C)C)(=O)=O 20 conformation(s) calculated Specs-AK-968/15252135 1 isomer(s) found: c1(sc2CCCCc2c1C(=O)OCC)NC(c1cc(cc(c1)F)F)=O 10 conformation(s) calculated Ambinter-VGN055282 1 isomer(s) found: c12CCNc2n(nc1c1cc(ccc1)I)C 2 conformation(s) calculated Specs-AG-690/40699910 1 isomer(s) found: n1c(ncc(c1N)C(=O)OCC)SCC(Nc1ccc(cc1)F)=O 10 conformation(s) calculated Specs-AG-205/36410036 2 isomer(s) found: n1c(n(cc(c1=N)COCC)CC(c1ccc(cc1)[N@@](O)=O)=O)C n1c(n(cc(c1=N)COCC)CC(c1ccc(cc1)[N@](O)=O)=O)C 20 conformation(s) calculated Chembridge-6983490 1 isomer(s) found: C1([C@@]2(C(C[C@@]1(CC2)C(N1CCC[C@@H](C1)C)=O)=O)C)(C)C 4 conformation(s) calculated Chembridge-7030539 1 isomer(s) found: N1(C(C(SC1=S)=Cc1cc(n(c1C)c1cccnc1)C)=O)CC 10 conformation(s) calculated Chembridge-6412898 2 isomer(s) found: S([N@@](c1c(ccc(c1)OC)OC)CC(NC[C@@H]1CCCO1)=O)(=O)(=O)C S([N@](c1c(ccc(c1)OC)OC)CC(NC[C@@H]1CCCO1)=O)(=O)(=O)C 20 conformation(s) calculated Specs-AK-968/12162090 1 isomer(s) found: c1(sc2CCCCCc2c1C(=O)OC)NC(c1ccc(c(c1)C)C)=O 10 conformation(s) calculated Chembridge-7482849 1 isomer(s) found: N1(C(C(SC1=S)=Cc1ccc(cc1)OC(c1ccco1)=O)=O)Cc1ccco1 10 conformation(s) calculated Chembridge-7963319 2 isomer(s) found: S([N@@H]c1sc(c(n1)c1ccccc1)CC)(=O)(=O)Cc1ccc(cc1)Cl S([N@H]c1sc(c(n1)c1ccccc1)CC)(=O)(=O)Cc1ccc(cc1)Cl 20 conformation(s) calculated Specs-AG-205/36915246 1 isomer(s) found: C(=Cc1c(cc(c(c1C)COC(=O)C)C)C)(C(=O)OC)C#N 10 conformation(s) calculated Chembridge-6040221 1 isomer(s) found: c12[C@@H](C(=C(Oc1[nH]nc2c1ccccc1)N)C#N)CC(C)C 10 conformation(s) calculated Chembridge-6997815 2 isomer(s) found: n1(c(nnc1c1ccc(cc1)Cl)SCC(N1CCN(CC1)c1ccc(cc1)[N@@](O)=O)=O)c1ccccc1 n1(c(nnc1c1ccc(cc1)Cl)SCC(N1CCN(CC1)c1ccc(cc1)[N@](O)=O)=O)c1ccccc1 20 conformation(s) calculated Ambinter-A0427/0019745 1 isomer(s) found: c1(nc2c(o1)cccc2)c1c(cc(cc1)N=Cc1oc(cc1)c1ccc(cc1)F)O 8 conformation(s) calculated Ambinter-BB7111550144 1 isomer(s) found: N(C(=O)CCC(=O)[O-])c1c(cccc1)C 10 conformation(s) calculated Specs-AG-205/37081084 1 isomer(s) found: N1(C([C@@H](S[C@@]21c1c(NC2=O)cccc1)C)=O)c1ccc(cc1)OCC 10 conformation(s) calculated Ambinter-7111640209 1 isomer(s) found: C1(=C(Nc2n([C@@H]1c1ccc(cc1)F)ncn2)c1ccccc1)C(=O)OCC 10 conformation(s) calculated Chembridge-7803055 2 isomer(s) found: c1(c(c2ccc(cc2s1)[N@@H]C(N1CCc2ccccc2C1)=S)Cl)C(=O)OC c1(c(c2ccc(cc2s1)[N@H]C(N1CCc2ccccc2C1)=S)Cl)C(=O)OC 20 conformation(s) calculated Chembridge-5919970 1 isomer(s) found: N1(C(c2c3c(cc(cc3C1=O)O)ccc2)=O)N 1 conformation(s) calculated Chembridge-6227601 2 isomer(s) found: S([N@@](CC(N(C)C)=O)c1ccc(cc1)Br)(c1ccc(cc1)C)(=O)=O S([N@](CC(N(C)C)=O)c1ccc(cc1)Br)(c1ccc(cc1)C)(=O)=O 20 conformation(s) calculated Chembridge-7973583 1 isomer(s) found: C(c1ccccc1OCC(c1ccc(cc1)OC)=O)(Nc1ccc(cc1)OCC)=O 10 conformation(s) calculated Chembridge-9011512 1 isomer(s) found: n1nc(oc1c1ccccc1)COC(c1cccc2c1cccc2)=O 10 conformation(s) calculated Chembridge-7935307 2 isomer(s) found: c12nc(n(c1c(=O)n(c(n2C)=O)C)Cc1ccccc1F)[N@@H][C@@H](CCO)C c12nc(n(c1c(=O)n(c(n2C)=O)C)Cc1ccccc1F)[N@H][C@@H](CCO)C 20 conformation(s) calculated Chembridge-5681905 1 isomer(s) found: C(NCc1ccncc1)(C(c1ccccc1)c1ccccc1)=O 10 conformation(s) calculated Chembridge-7984805 1 isomer(s) found: n1(c2c(c(c1)C=C(C#N)c1ccc(cc1)C(=O)[O-])cccc2)CC(=O)[O-] 10 conformation(s) calculated Chembridge-5570988 1 isomer(s) found: n1(nc(c(c1C)Sc1ccccc1)C)S(c1ccc(cc1)OC)(=O)=O 10 conformation(s) calculated Chembridge-7998561 2 isomer(s) found: c1(ncnc2c1cc(cc2)C)[N@@H]c1cccc(c1)C(=O)[O-] c1(ncnc2c1cc(cc2)C)[N@H]c1cccc(c1)C(=O)[O-] 16 conformation(s) calculated Chembridge-7331222 1 isomer(s) found: o1c(nnc1c1ccc(cc1)C(OCc1ccc(cc1)C(=O)OCC)=O)c1ccccc1 10 conformation(s) calculated Ambinter-VGN059274 2 isomer(s) found: n1c(scc1c1cc(c(cc1)OCC)[N@@](O)=O)[C@@H]([NH2+]C)C n1c(scc1c1cc(c(cc1)OCC)[N@](O)=O)[C@@H]([NH2+]C)C 20 conformation(s) calculated Ambinter-A3674/0155804 1 isomer(s) found: c1(c(c2c(s1)nc(cc2C)C)N)C(Nc1c(cccc1)I)=O 8 conformation(s) calculated Specs-AN-652/42720461 1 isomer(s) found: C(c1ccccc1I)(Nc1ccc(c(c1)O)C)=O 8 conformation(s) calculated Chembridge-9010418 1 isomer(s) found: C(Nc1c(cc(c(c1)OC)Cl)OC)(c1cccc(c1)OC(=O)C)=O 10 conformation(s) calculated Ambinter-VGN043965 2 isomer(s) found: c1(c(cc(c(c1)OC)OC)[N@@](O)=O)[C@@H]1c2c(CC[NH2+]1)cc(c(c2)O)O c1(c(cc(c(c1)OC)OC)[N@](O)=O)[C@@H]1c2c(CC[NH2+]1)cc(c(c2)O)O 20 conformation(s) calculated Ambinter-ARAK0105090 4 isomer(s) found: C([N@H]c1ccc(cc1)F)([N@@H]c1ccc(cc1)C(=O)C)=S C([N@H]c1ccc(cc1)F)([N@H]c1ccc(cc1)C(=O)C)=S C([N@@H]c1ccc(cc1)F)([N@@H]c1ccc(cc1)C(=O)C)=S C([N@@H]c1ccc(cc1)F)([N@H]c1ccc(cc1)C(=O)C)=S 40 conformation(s) calculated Ambinter-CTI-SHAB-0003370 1 isomer(s) found: n1(c(oc(n1)COc1ccccc1)=S)CC(Nc1cc(ccc1)C(OC(C)C)=O)=O 10 conformation(s) calculated Ambinter-A3613/0153178 1 isomer(s) found: C1(=C(C(=Nc2c(N1)cc(c(c2)C)C)C)c1ccccc1)N 2 conformation(s) calculated Chembridge-7774332 1 isomer(s) found: N1([C@@H](CC(=N1)c1ccccc1)c1cccs1)C(c1cccs1)=O 10 conformation(s) calculated Chembridge-7830716 4 isomer(s) found: C(N1CC[NH+](CC1)CC=Cc1ccccc1)([N@@H]c1ccc(cc1F)F)=S xxxxxxxAxxxxxxxxxxxxxxxxxx C(N1CC[NH+](CC1)CC=Cc1ccccc1)([N@@H]c1ccc(cc1F)F)=S xxxxxxxExxxxxxxxxxxxxxxxxx C(N1CC[NH+](CC1)CC=Cc1ccccc1)([N@H]c1ccc(cc1F)F)=S xxxxxxxAxxxxxxxxxxxxxxxxxx C(N1CC[NH+](CC1)CC=Cc1ccccc1)([N@H]c1ccc(cc1F)F)=S xxxxxxxExxxxxxxxxxxxxxxxxx 40 conformation(s) calculated Chembridge-5623476 1 isomer(s) found: N1(C(C(SC1=S)=Cc1ccc(cc1)C)=O)CC(Nc1ccc(cc1)C(=O)OCC)=O 10 conformation(s) calculated Chembridge-6638055 1 isomer(s) found: N1(C(SC(C1=O)=Cc1cc(ccc1Br)O)=S)N 2 conformation(s) calculated Ambinter-7111590023 1 isomer(s) found: S1(C[C@@H](CC1)NC(c1c(cc(cc1)Cl)Cl)=O)(=O)=O 5 conformation(s) calculated Ambinter-7113230515 2 isomer(s) found: S(c1cc(ccc1C)Br)(=O)(=O)[N@@H]CCc1ccccc1 S(c1cc(ccc1C)Br)(=O)(=O)[N@H]CCc1ccccc1 20 conformation(s) calculated Ambinter-APAV0027076 2 isomer(s) found: [N@@](c1cc(c(cc1)Cl)C=Nc1ccc(cc1)O)(O)=O [N@](c1cc(c(cc1)Cl)C=Nc1ccc(cc1)O)(O)=O 12 conformation(s) calculated Chembridge-7238150 1 isomer(s) found: S(c1ccc(cc1)NC(c1ccc(o1)C)=O)(=O)(=O)N 10 conformation(s) calculated Ambinter-PMOS0002609 1 isomer(s) found: C(N1CCN(CC1)c1ccc(cc1)NC(=O)COc1cc(cc(c1)C)C)(c1ccc(cc1)C)=O 10 conformation(s) calculated Chembridge-7995734 2 isomer(s) found: C([C@@H](Sc1ccc(cc1)C)C)(=O)NCC[NH+]1CCOCC1 xxxxxxxxxxxxxxAxxxxxx C([C@@H](Sc1ccc(cc1)C)C)(=O)NCC[NH+]1CCOCC1 xxxxxxxxxxxxxxExxxxxx 20 conformation(s) calculated Chembridge-7533016 2 isomer(s) found: S([N@@H]c1cc(on1)C)(c1ccc(cc1)CCCC)(=O)=O S([N@H]c1cc(on1)C)(c1ccc(cc1)CCCC)(=O)=O 20 conformation(s) calculated Chembridge-6507810 2 isomer(s) found: n1c(nc(nc1[N@@H]CCC=1CCCCC1)OC)OC n1c(nc(nc1[N@H]CCC=1CCCCC1)OC)OC 20 conformation(s) calculated Ambinter-CTI-SHAB-0000684 1 isomer(s) found: n1(c(nnc1SCC(Nc1ncccn1)=O)c1cc(ccc1)C)CC 10 conformation(s) calculated Specs-AF-399/12857067 2 isomer(s) found: c/1(scc(n1CC)c1ccccc1)=N\c1cccc(c1)C c/1(scc(n1CC)c1ccccc1)=N/c1cccc(c1)C 10 conformation(s) calculated Chembridge-5133600 1 isomer(s) found: c12sc(c(c1CC[C@@H](C2=O)Sc1ccccc1)C(=O)OCC)NC(=O)C 10 conformation(s) calculated Specs-AE-848/42025030 1 isomer(s) found: N1([C@@H]([C@@H](C1=O)Oc1ccc(cc1)OC)c1ccc(c(c1)OC)OC)c1ccccc1Cl 10 conformation(s) calculated Chembridge-7580512 1 isomer(s) found: n12ncc(c1[nH]c(cc2=O)Cc1ccccc1)C#N 9 conformation(s) calculated Ambinter-7211730020 1 isomer(s) found: c1(nnc(c2c1cccc2)Oc1cc(ccc1)NC(=O)C)Oc1cc(ccc1)NC(=O)C 10 conformation(s) calculated Ambinter-7312200191 2 isomer(s) found: C(C(Nc1cc(ccc1)Cl)=O)(=Cc1oc(cc1)c1c(cc(cc1)[N@@](O)=O)Cl)C#N C(C(Nc1cc(ccc1)Cl)=O)(=Cc1oc(cc1)c1c(cc(cc1)[N@](O)=O)Cl)C#N 20 conformation(s) calculated Specs-AP-906/41471295 1 isomer(s) found: n1c(n[nH]c1SCc1ccc(cc1Cl)Cl)CCC 10 conformation(s) calculated Ambinter-APAV0019544 1 isomer(s) found: N1C(NC(C1=O)=Cc1cc(c(c(c1)OC)OCc1ccc(cc1)C(=O)[O-])Br)=O 10 conformation(s) calculated Specs-AG-690/37123223 1 isomer(s) found: C12(CC3CC(CC(C1)C3)C2)[NH2+]Cc1cccnc1 10 conformation(s) calculated Ambinter-A3255/0138361 1 isomer(s) found: C(=O)(CSc1nc(c(c(n1)C)CC)O)Nc1ccc(cc1)C(=O)C 10 conformation(s) calculated Chembridge-6420513 1 isomer(s) found: n1c2c(oc1c1ccc(cc1)NC(=O)COc1ccc(cc1)Cl)ccc(c2)C 10 conformation(s) calculated Chembridge-7931762 2 isomer(s) found: c1([nH]c(cc(n1)c1ccccc1)=O)N1CC[NH+](CC1)Cc1ccccc1 xxxxxxxxxxxxxxxxxxxAxxxxxx c1([nH]c(cc(n1)c1ccccc1)=O)N1CC[NH+](CC1)Cc1ccccc1 xxxxxxxxxxxxxxxxxxxExxxxxx 20 conformation(s) calculated Ambinter-FNG0027660 2 isomer(s) found: C(N1CC[NH+](CC1)Cc1ccccc1)(SCC(Nc1ccc(cc1)C(=O)C)=O)=S xxxxxxxAxxxxxxxxxxxxxxxxxxxxx C(N1CC[NH+](CC1)Cc1ccccc1)(SCC(Nc1ccc(cc1)C(=O)C)=O)=S xxxxxxxExxxxxxxxxxxxxxxxxxxxx 20 conformation(s) calculated Ambinter-VGN034399 1 isomer(s) found: n1(c2c(c(n1)c1nccnc1)CCCCN2)c1cc(c(cc1)C)C 4 conformation(s) calculated Ambinter-A0498/0023142 2 isomer(s) found: C([N@@H]c1ccccc1)(=S)Oc1cc(ccc1)C(Nc1ccc(cc1)Br)=O C([N@H]c1ccccc1)(=S)Oc1cc(ccc1)C(Nc1ccc(cc1)Br)=O 20 conformation(s) calculated Chembridge-7744905 1 isomer(s) found: C12=C(Nc3ccccc3N[C@@H]1c1cccc(c1O)OC)CC(CC2=O)(C)C 6 conformation(s) calculated Ambinter-7111560071 2 isomer(s) found: S([N@@H]c1c(c(c(c(c1)C)O)C)Cl)(c1ccc(cc1)C)(=O)=O S([N@H]c1c(c(c(c(c1)C)O)C)Cl)(c1ccc(cc1)C)(=O)=O 20 conformation(s) calculated Ambinter-A3533/0149679 1 isomer(s) found: n1(c(nnn1)SCC(Nc1c(cc(cc1)F)F)=O)c1c(cccc1)OC 10 conformation(s) calculated Ambinter-A3489/0147914 1 isomer(s) found: C1=2C([C@@H]([C@@H](CC2NC(=C([C@@H]1c1sccc1)C(=O)OCC)CCC)c1sccc1)C(=O)OCC)=O 10 conformation(s) calculated Specs-AQ-390/41639713 [ERROR] an internal problem occured. Please try again this compound Chembridge-6063757 1 isomer(s) found: C(C(Nc1ccccc1CC)=O)(=Cc1ccc(o1)Sc1ccccc1)C#N 10 conformation(s) calculated Chembridge-7577717 1 isomer(s) found: S(c1cccc2cccnc12)(CCC(=O)[O-])(=O)=O 10 conformation(s) calculated Specs-AK-968/15608620 1 isomer(s) found: N1(CCc2c1cccc2)C(c1ccc(o1)COc1ccc(cc1)I)=O 10 conformation(s) calculated Chembridge-6473816 1 isomer(s) found: c1(c(cc(cc1Br)C=O)OC)OCc1ccccc1F 10 conformation(s) calculated Specs-AQ-432/43197357 1 isomer(s) found: c12n(cc(n1)c1cccc(c1)NC(Nc1ccccc1)=O)ccc(c2)C 10 conformation(s) calculated Ambinter-CTI-PMOS-0009442 1 isomer(s) found: C(c1cc(c(c(c1)Cl)OC)Cl)(Nc1cc(c(cc1)NC(=O)C(C)C)OC)=O 10 conformation(s) calculated Ambinter-0113050015 1 isomer(s) found: C(NCc1occc1)(c1ccc(cc1)C)=O 10 conformation(s) calculated Chembridge-7350794 1 isomer(s) found: c1(cc(ccc1OCC[N@@H+](Cc1ccccc1)C)OC)CC=C 10 conformation(s) calculated Chembridge-5937200 1 isomer(s) found: S(N1CCN(CC1)C(c1ccccc1F)=O)(=O)(=O)c1ccccc1 10 conformation(s) calculated Ambinter-A3276/0139385 1 isomer(s) found: C1=2C(CCCC2N(C(C[C@@H]1c1cnccc1)=O)c1ccc(cc1)C)=O 4 conformation(s) calculated Chembridge-7994584 1 isomer(s) found: c1(c2c([nH]c1C)cccc2)C(COc1ccccc1F)=O 10 conformation(s) calculated Specs-AN-465/42889377 1 isomer(s) found: c1(cc(cc(c1OC)Cl)Cl)C[NH2+]Cc1ccc(cc1)F 10 conformation(s) calculated Ambinter-A3575/0151731 1 isomer(s) found: C1([C@@H]([C@@H](C(O1)(C)C)[C@@H](C(=O)c1ccccc1)CC)C(=O)OC)=O 10 conformation(s) calculated Ambinter-VGN039793 1 isomer(s) found: N1c2c(C[C@@H]1c1cc(ccc1)OC)ccc(c2C)C 4 conformation(s) calculated Ambinter-AZAM0003424 2 isomer(s) found: N1(c2c(CC1)cccc2)C(C(=Cc1c(ccc(c1)[N@@](O)=O)N1CCCCC1)C#N)=O N1(c2c(CC1)cccc2)C(C(=Cc1c(ccc(c1)[N@](O)=O)N1CCCCC1)C#N)=O 20 conformation(s) calculated Chembridge-7838888 4 isomer(s) found: S(c1c(cc(c(c1)OC)Br)OC)([N@@H]C1CC([NH2+]C(C1)(C)C)(C)C)(=O)=O xxxxxxxxxxxxAxxxxxxxxxxxx S(c1c(cc(c(c1)OC)Br)OC)([N@@H]C1CC([NH2+]C(C1)(C)C)(C)C)(=O)=O xxxxxxxxxxxxExxxxxxxxxxxx S(c1c(cc(c(c1)OC)Br)OC)([N@H]C1CC([NH2+]C(C1)(C)C)(C)C)(=O)=O xxxxxxxxxxxxAxxxxxxxxxxxx S(c1c(cc(c(c1)OC)Br)OC)([N@H]C1CC([NH2+]C(C1)(C)C)(C)C)(=O)=O xxxxxxxxxxxxExxxxxxxxxxxx 40 conformation(s) calculated Chembridge-6188196 2 isomer(s) found: S([N@@](CC(=O)OC)c1ccc(cc1)Br)(c1ccc(cc1)C)(=O)=O S([N@](CC(=O)OC)c1ccc(cc1)Br)(c1ccc(cc1)C)(=O)=O 20 conformation(s) calculated Chembridge-5865444 1 isomer(s) found: N1(C(C(SC1=S)=Cc1cn(nc1c1ccccc1)CCC#N)=O)CC 10 conformation(s) calculated Ambinter-7013050315 1 isomer(s) found: n12c(nnc2c2c(nc1)sc1CCCCc21)c1ccc(cc1)C 2 conformation(s) calculated Ambinter-A3407/0144477 4 isomer(s) found: N1(C(N([C@@H](C1=O)CC(Nc1ccc(cc1)OCC)=O)CCC[NH+]1CCC(CC1)C(=O)N)=S)c1cc(ccc1)Cl xxxxxxxxxxxxxxxxxxxxxAxxxxxxAxxxxxxxxxx N1(C(N([C@@H](C1=O)CC(Nc1ccc(cc1)OCC)=O)CCC[NH+]1CCC(CC1)C(=O)N)=S)c1cc(ccc1)Cl xxxxxxxxxxxxxxxxxxxxxAxxxxxxExxxxxxxxxx N1(C(N([C@@H](C1=O)CC(Nc1ccc(cc1)OCC)=O)CCC[NH+]1CCC(CC1)C(=O)N)=S)c1cc(ccc1)Cl xxxxxxxxxxxxxxxxxxxxxExxxxxxAxxxxxxxxxx N1(C(N([C@@H](C1=O)CC(Nc1ccc(cc1)OCC)=O)CCC[NH+]1CCC(CC1)C(=O)N)=S)c1cc(ccc1)Cl xxxxxxxxxxxxxxxxxxxxxExxxxxxExxxxxxxxxx 40 conformation(s) calculated Chembridge-5959481 1 isomer(s) found: c1(cccc(c1OC)OC)C(N1CCN(CC1)C(COc1cccc(c1)C)=O)=O 10 conformation(s) calculated Specs-AG-205/13385148 1 isomer(s) found: N1(C(CCN(c2c1cccc2)CC)=O)C 1 conformation(s) calculated Chembridge-6557779 2 isomer(s) found: c1(sc(nc1c1ccc(cc1)C)[N@@H]c1ccc(cc1)F)CC(=O)[O-] c1(sc(nc1c1ccc(cc1)C)[N@H]c1ccc(cc1)F)CC(=O)[O-] 20 conformation(s) calculated Chembridge-5735360 4 isomer(s) found: S([N@](c1ccc(cc1OC)OC)CC(=O)[O-])(c1ccccc1[N@@](O)=O)(=O)=O S([N@](c1ccc(cc1OC)OC)CC(=O)[O-])(c1ccccc1[N@](O)=O)(=O)=O S([N@@](c1ccc(cc1OC)OC)CC(=O)[O-])(c1ccccc1[N@@](O)=O)(=O)=O S([N@@](c1ccc(cc1OC)OC)CC(=O)[O-])(c1ccccc1[N@](O)=O)(=O)=O 40 conformation(s) calculated Chembridge-7733680 2 isomer(s) found: c1(cccc(c1OC)OC)C(NC1CCCCC1)=O xxxxxxxxxxxAxxxxxxx c1(cccc(c1OC)OC)C(NC1CCCCC1)=O xxxxxxxxxxxExxxxxxx 12 conformation(s) calculated Ambinter-APAV0023533 1 isomer(s) found: N1(C(SC(C1=O)=Cc1cc(c(cc1)OCC(Nc1ccc(cc1)F)=O)OC)=O)CC(Nc1ccc(cc1)C)=O 10 conformation(s) calculated Chembridge-5244300 1 isomer(s) found: C12(C(c3ccccc3C2=O)=O)[C@@H]2C(N(C([C@@H]2[C@@H](O1)c1ccccc1)=O)Cc1ccccc1)=O 10 conformation(s) calculated Chembridge-5532060 1 isomer(s) found: C12(CC3CC(CC(C1)C3)C2)C(N(Cc1ccco1)c1ccc(cc1)C)=O 10 conformation(s) calculated Specs-AF-399/15105105 1 isomer(s) found: N1([C@@H](CCC[C@@H]1C)C)C(COc1ccc(cc1)Oc1ccccc1)=O 10 conformation(s) calculated Chembridge-7745150 2 isomer(s) found: S([N@@H]CC(C)C)(c1ccc(cc1)CCC(N1CCN(CC1)c1ccc(cc1)F)=O)(=O)=O S([N@H]CC(C)C)(c1ccc(cc1)CCC(N1CCN(CC1)c1ccc(cc1)F)=O)(=O)=O 20 conformation(s) calculated Ambinter-ALBK0007606 1 isomer(s) found: c1(c(cc(cc1)Cl)Cl)C(Nc1ccc(cc1)OCC(c1cc(c(cc1)C)C)=O)=O 10 conformation(s) calculated Chembridge-7128176 1 isomer(s) found: C(Oc1ccccc1C)(c1cccnc1)=O 7 conformation(s) calculated Chembridge-7944649 1 isomer(s) found: C12(CC3CC(CC(C1)C3)C2)c1csc(n1)NC(c1cccnc1)=O 10 conformation(s) calculated Chembridge-5989735 1 isomer(s) found: n1(c(c(c(nc1SCC(N1CCOCC1)=O)O)Cc1ccccc1)=O)c1ccc(cc1)OC 10 conformation(s) calculated Chembridge-5570100 1 isomer(s) found: N1(C(C(SC1=S)=Cc1ccccc1)=O)c1cccc(c1C)C 4 conformation(s) calculated Chembridge-7756992 1 isomer(s) found: C(=Cc1ccc(o1)c1ccc(c(c1)Cl)Cl)(C(=S)N)C#N 8 conformation(s) calculated Specs-AG-690/13780138 2 isomer(s) found: c1(c(c2ccccc2n(c1=O)C)Sc1ccc(cc1)C)[N@@](O)=O c1(c(c2ccccc2n(c1=O)C)Sc1ccc(cc1)C)[N@](O)=O 20 conformation(s) calculated Chembridge-7175343 2 isomer(s) found: S([N@@](CC(Nc1ccc2OCOc2c1)=O)c1ccccc1)(c1ccc(cc1)Cl)(=O)=O S([N@](CC(Nc1ccc2OCOc2c1)=O)c1ccccc1)(c1ccc(cc1)Cl)(=O)=O 20 conformation(s) calculated Specs-AG-690/40639879 2 isomer(s) found: C=1(SCC(C1C(=O)OCC)=O)[N@@H]c1ccc(cc1Cl)Cl C=1(SCC(C1C(=O)OCC)=O)[N@H]c1ccc(cc1Cl)Cl 20 conformation(s) calculated Ambinter-A2864/0120779 2 isomer(s) found: C1(=C(C(N([C@@H]1c1cc(c(cc1)O)OC)CC[NH+]1CCOCC1)=O)O)C(c1ccc(cc1)C)=O xxxxxxxxxxxxxxxAxxxxxxxxxxxxxxxxx C1(=C(C(N([C@@H]1c1cc(c(cc1)O)OC)CC[NH+]1CCOCC1)=O)O)C(c1ccc(cc1)C)=O xxxxxxxxxxxxxxxExxxxxxxxxxxxxxxxx 20 conformation(s) calculated Chembridge-7924562 2 isomer(s) found: S([N@@](CC(N1CCCC1)=O)c1ccc(c(c1)Cl)Cl)(c1ccc(cc1)C)(=O)=O S([N@](CC(N1CCCC1)=O)c1ccc(c(c1)Cl)Cl)(c1ccc(cc1)C)(=O)=O 20 conformation(s) calculated Chembridge-7917095 4 isomer(s) found: C(NCc1ccc(cc1)OC)(C1CCC(CC1)CCCC)=O AxxxxxxxxxxxxxxxxAxxxx C(NCc1ccc(cc1)OC)(C1CCC(CC1)CCCC)=O AxxxxxxxxxxxxxxxxExxxx C(NCc1ccc(cc1)OC)(C1CCC(CC1)CCCC)=O ExxxxxxxxxxxxxxxxAxxxx C(NCc1ccc(cc1)OC)(C1CCC(CC1)CCCC)=O ExxxxxxxxxxxxxxxxExxxx 40 conformation(s) calculated Ambinter-7013050321 1 isomer(s) found: n12c(nnc2c2c(nc1)sc1CCCCc21)C1CCCCC1 2 conformation(s) calculated Ambinter-VGN031564 1 isomer(s) found: c1(c(n2c(c1)ccc(c2)CC)C=O)c1c(ccc(c1)CCC)OCC 10 conformation(s) calculated Specs-AG-205/13764340 1 isomer(s) found: n1c(c2ccccc2c(n1)C)SCC(Nc1ccccc1C)=O 10 conformation(s) calculated Specs-AG-690/12245187 2 isomer(s) found: S([N@@](CC(Nc1c(ccc(c1)Cl)C)=O)c1ccc(cc1)OCC)(=O)(=O)C S([N@](CC(Nc1c(ccc(c1)Cl)C)=O)c1ccc(cc1)OCC)(=O)(=O)C 20 conformation(s) calculated Ambinter-7014380030 1 isomer(s) found: c12c(c(sc2ncn(c1=O)CC(=O)OCC)C)c1ccc(cc1)F 10 conformation(s) calculated Specs-AK-245/37004001 1 isomer(s) found: n12N=C(CSc2nnc1c1cccs1)c1ccc(cc1)Cl 4 conformation(s) calculated Chembridge-5107781 2 isomer(s) found: [n]1(c2c(oc1C=C[N@@H]c1ccccc1)cccc2)CCc1ccccc1 [n]1(c2c(oc1C=C[N@H]c1ccccc1)cccc2)CCc1ccccc1 20 conformation(s) calculated Chembridge-6014530 2 isomer(s) found: n1c2c(oc1c1ccccc1)ccc(c2)NC(c1ccc(o1)c1ccc(cc1C)[N@@](O)=O)=O n1c2c(oc1c1ccccc1)ccc(c2)NC(c1ccc(o1)c1ccc(cc1C)[N@](O)=O)=O 20 conformation(s) calculated Ambinter-7210740130 2 isomer(s) found: n1(nc(cc1O)c1ccc(cc1)[N@@](O)=O)c1nc(cs1)c1ccc(cc1)C n1(nc(cc1O)c1ccc(cc1)[N@](O)=O)c1nc(cs1)c1ccc(cc1)C 20 conformation(s) calculated Specs-AK-968/12571173 1 isomer(s) found: c1(cc(ccc1Cl)Cl)C(NCc1ccc(c(c1)Cl)Cl)=O 10 conformation(s) calculated Ambinter-CTI-KKOL-0002615 2 isomer(s) found: n1(c(nnc1SCC(Nc1c(cc(cc1C)C)C)=O)c1ccc(cc1)[N@@](O)=O)Cc1ccccc1 n1(c(nnc1SCC(Nc1c(cc(cc1C)C)C)=O)c1ccc(cc1)[N@](O)=O)Cc1ccccc1 20 conformation(s) calculated Ambinter-A1282/0058538 1 isomer(s) found: c1ccc(cc1)CCSc1nc(ccc1C#N)c1sccc1 10 conformation(s) calculated Specs-AF-399/14738027 1 isomer(s) found: n12c(nnc1c1ccccc1)CCCCC2 2 conformation(s) calculated Chembridge-7911078 1 isomer(s) found: S(N1CCOCC1)(c1cccc(c1)c1cn2cccc(c2n1)C)(=O)=O 10 conformation(s) calculated Ambinter-CTI-KKOL-0002855 2 isomer(s) found: n1(c(nnc1SCC(Nc1ccc(cc1)CC)=O)c1ccc(cc1)[N@@](O)=O)C n1(c(nnc1SCC(Nc1ccc(cc1)CC)=O)c1ccc(cc1)[N@](O)=O)C 20 conformation(s) calculated Ambinter-CTI-XRAM-0000603 2 isomer(s) found: c1(c(cc(cc1OCC)C[N@@H]c1ccc(cc1)NC(=O)CCCC)Br)OCC(=O)OCC c1(c(cc(cc1OCC)C[N@H]c1ccc(cc1)NC(=O)CCCC)Br)OCC(=O)OCC 20 conformation(s) calculated Ambinter-CTI-IABR-0007047 1 isomer(s) found: N1(C(c2c(C1=O)ccc(c2)C(OCC(c1ccc(cc1)OC(=O)C)=O)=O)=O)c1c(c(ccc1)Cl)Cl 10 conformation(s) calculated Specs-AG-690/11837072 2 isomer(s) found: N1(C(C=C(c2c1cc(cc2)OC)C)(C)C)Cc1ccc(cc1)[N@@](O)=O N1(C(C=C(c2c1cc(cc2)OC)C)(C)C)Cc1ccc(cc1)[N@](O)=O 20 conformation(s) calculated Specs-AK-968/11986647 1 isomer(s) found: c1(sc2CCCCc2c1C(=O)N)NC(c1c(onc1c1c(cccc1Cl)Cl)C)=O 8 conformation(s) calculated Ambinter-CTI-KKOL-0001628 1 isomer(s) found: n1(c(nnc1COc1c(cccc1)C)SCc1c(cccc1)Cl)C 10 conformation(s) calculated Chembridge-6968959 1 isomer(s) found: S(n1cc(nc1CC)C)(c1c(cc(c(c1)C)OC)C)(=O)=O 10 conformation(s) calculated Chembridge-5258898 8 isomer(s) found: c1(ccc(s1)C[NH+]1CC[NH+](CC1)Cc1ccc2OCOc2c1)[N@@](O)=O xxxxxAxxxxxxAxxxxxxxxxxxx c1(ccc(s1)C[NH+]1CC[NH+](CC1)Cc1ccc2OCOc2c1)[N@@](O)=O xxxxxAxxxxxxExxxxxxxxxxxx c1(ccc(s1)C[NH+]1CC[NH+](CC1)Cc1ccc2OCOc2c1)[N@@](O)=O xxxxxExxxxxxAxxxxxxxxxxxx c1(ccc(s1)C[NH+]1CC[NH+](CC1)Cc1ccc2OCOc2c1)[N@@](O)=O xxxxxExxxxxxExxxxxxxxxxxx c1(ccc(s1)C[NH+]1CC[NH+](CC1)Cc1ccc2OCOc2c1)[N@](O)=O xxxxxAxxxxxxAxxxxxxxxxxxx c1(ccc(s1)C[NH+]1CC[NH+](CC1)Cc1ccc2OCOc2c1)[N@](O)=O xxxxxAxxxxxxExxxxxxxxxxxx c1(ccc(s1)C[NH+]1CC[NH+](CC1)Cc1ccc2OCOc2c1)[N@](O)=O xxxxxExxxxxxAxxxxxxxxxxxx c1(ccc(s1)C[NH+]1CC[NH+](CC1)Cc1ccc2OCOc2c1)[N@](O)=O xxxxxExxxxxxExxxxxxxxxxxx 80 conformation(s) calculated Chembridge-5429701 1 isomer(s) found: [NH+](Cc1ccccc1)(C[C@@H](O)C)C[C@@H](O)C 10 conformation(s) calculated Chembridge-6058701 1 isomer(s) found: N1(C[C@@H](CC1=O)C(=O)OC)c1ccc(cc1)O 10 conformation(s) calculated Specs-AJ-292/41601728 1 isomer(s) found: S(N1CCCC1)(c1ccc(cc1)NC(c1ccc(cc1)OCC)=O)(=O)=O 10 conformation(s) calculated Ambinter-0129610014 1 isomer(s) found: c1(nc2c(s1)cc(cc2)S(=O)(=O)C)NC(=O)c1ccccc1 10 conformation(s) calculated Ambinter-APAV0015772 1 isomer(s) found: N1(C(C(C(NC1=O)=O)=Cc1cc(c(cc1)OCc1ccccc1)Br)=O)c1ccc(cc1)Cl 10 conformation(s) calculated Chembridge-7958860 1 isomer(s) found: c12c(n(c([nH]c1sc1CCCCc21)=S)CC=C[C@@H]1CC=CC=C1)=O 10 conformation(s) calculated Chembridge-5323577 1 isomer(s) found: c1(ccccc1N=Cc1ccc(cc1)C#N)C(=O)N 4 conformation(s) calculated Chembridge-5511362 1 isomer(s) found: c1(nc(cc(n1)C)C)C#N 1 conformation(s) calculated Ambinter-F0532-0528 2 isomer(s) found: c12ncnc(c2c(cn1c1ccc(cc1)F)c1ccccc1)[N@@H]CC(C)C c12ncnc(c2c(cn1c1ccc(cc1)F)c1ccccc1)[N@H]CC(C)C 20 conformation(s) calculated Ambinter-AZAM0008537 1 isomer(s) found: c1(c(c2c(s1)CCCC2)C(=O)OCC)N=Cc1cc(c(cc1)OC)OC 10 conformation(s) calculated Ambinter-7015122546 1 isomer(s) found: C(=CC(Nc1cc(ccc1)F)=O)c1c(cccc1)OC 10 conformation(s) calculated Chembridge-7929104 4 isomer(s) found: c1(c(ccc(c1)[N@](O)=O)[N@@H]Cc1cccnc1)C(Nc1cccc(n1)C)=O c1(c(ccc(c1)[N@](O)=O)[N@H]Cc1cccnc1)C(Nc1cccc(n1)C)=O c1(c(ccc(c1)[N@@](O)=O)[N@@H]Cc1cccnc1)C(Nc1cccc(n1)C)=O c1(c(ccc(c1)[N@@](O)=O)[N@H]Cc1cccnc1)C(Nc1cccc(n1)C)=O 40 conformation(s) calculated Ambinter-7510370072 2 isomer(s) found: c1(nc(nc2c1cccc2)c1ccc(cc1)Cl)[N@@H]c1ccc(cc1)C(=O)OC c1(nc(nc2c1cccc2)c1ccc(cc1)Cl)[N@H]c1ccc(cc1)C(=O)OC 20 conformation(s) calculated Chembridge-7969165 1 isomer(s) found: c1(c2c(n(c1)CC)cccc2)c1nnc(n1C)SCC(Nc1c(cc(c(c1)C)OC)C)=O 10 conformation(s) calculated Chembridge-6489816 1 isomer(s) found: S(Oc1ccc(c2c1nccc2)Cl)(c1ccc(cc1)OC)(=O)=O 2 conformation(s) calculated Specs-AK-968/41923361 2 isomer(s) found: c1(cn(nc1C(Nc1sc(c(n1)c1ccc(c(c1)C)C)C)=O)C)[N@@](O)=O c1(cn(nc1C(Nc1sc(c(n1)c1ccc(c(c1)C)C)C)=O)C)[N@](O)=O 20 conformation(s) calculated Chembridge-6633704 1 isomer(s) found: N1(CCN(CC1)c1ccccc1)C(COc1ccc(cc1Cl)Br)=O 10 conformation(s) calculated Chembridge-7678124 2 isomer(s) found: s1c(nnc1NC(c1ccc(c(c1)[N@@](O)=O)C)=O)C(CC)CC s1c(nnc1NC(c1ccc(c(c1)[N@](O)=O)C)=O)C(CC)CC 20 conformation(s) calculated Ambinter-0103540477 1 isomer(s) found: c1(c(c(c(s1)C(=O)OCC)C)C(=O)OCC)NC(c1ccc(cc1)OC)=O 10 conformation(s) calculated Chembridge-5701225 1 isomer(s) found: N1(CCN(CC1)c1ccccc1)C(Cc1ccc(cc1)Cl)=O 10 conformation(s) calculated Chembridge-5233539 1 isomer(s) found: N1(C(c2ccc(cc2C1=O)Oc1cccc(c1)Oc1ccc2C(N(C(c2c1)=O)c1ccccn1)=O)=O)c1ccccn1 10 conformation(s) calculated Ambinter-VGN041148 1 isomer(s) found: N1[C@@H](Cc2c1ccc(c2)C)c1cc(ccc1)OCC 10 conformation(s) calculated Ambinter-APAV0018014 1 isomer(s) found: c1(oc(cc1)C=O)c1ccc(cc1)C(=O)C 8 conformation(s) calculated Specs-AO-476/15509057 2 isomer(s) found: n12[C@@H](C(=C(N=c1s/c(c2=O)=C\c1cccnc1)C)C(=O)OC)c1cccc(c1)OC n12[C@@H](C(=C(N=c1s/c(c2=O)=C/c1cccnc1)C)C(=O)OC)c1cccc(c1)OC 20 conformation(s) calculated Specs-AJ-292/42219024 1 isomer(s) found: C(Nc1ccc(cc1)C(=O)OC)([C@@H](Oc1ccccc1)CC)=O 10 conformation(s) calculated Chembridge-7959711 2 isomer(s) found: S(N(CC)CC)(Cc1ccc(cc1)[N@@](O)=O)(=O)=O S(N(CC)CC)(Cc1ccc(cc1)[N@](O)=O)(=O)=O 20 conformation(s) calculated Ambinter-7116565615 1 isomer(s) found: N(C(=O)COc1c(cc(cc1)C=O)OC)c1c(cccc1)OC 10 conformation(s) calculated Specs-AN-329/41328963 1 isomer(s) found: c1(c(c2ccc(cc2s1)OC)Cl)C(Nc1cccc2c1cccc2)=O 10 conformation(s) calculated Chembridge-5883284 4 isomer(s) found: c1(cc(c(cc1OC)OC)OC)C[NH+]1CC[NH+](CC1)Cc1cccc(c1)C xxxxxxxxxxxxAxxxxxxAxxxxxxx c1(cc(c(cc1OC)OC)OC)C[NH+]1CC[NH+](CC1)Cc1cccc(c1)C xxxxxxxxxxxxAxxxxxxExxxxxxx c1(cc(c(cc1OC)OC)OC)C[NH+]1CC[NH+](CC1)Cc1cccc(c1)C xxxxxxxxxxxxExxxxxxAxxxxxxx c1(cc(c(cc1OC)OC)OC)C[NH+]1CC[NH+](CC1)Cc1cccc(c1)C xxxxxxxxxxxxExxxxxxExxxxxxx 40 conformation(s) calculated Specs-AE-848/14252057 4 isomer(s) found: c1(ccccc1O)C[N@@H]c1ccc(cc1)C1CCCCC1 xxxxxxxxxxxxAxxxxxxxx c1(ccccc1O)C[N@@H]c1ccc(cc1)C1CCCCC1 xxxxxxxxxxxxExxxxxxxx c1(ccccc1O)C[N@H]c1ccc(cc1)C1CCCCC1 xxxxxxxxxxxxAxxxxxxxx c1(ccccc1O)C[N@H]c1ccc(cc1)C1CCCCC1 xxxxxxxxxxxxExxxxxxxx 40 conformation(s) calculated Ambinter-0107210500 [ERROR] an internal problem occured. Please try again this compound Ambinter-7014790030 1 isomer(s) found: C=1([C@@H](n2c(NC1C)ncn2)c1ccc(cc1)C(=O)[O-])C(Nc1c(cccc1)OC)=O 10 conformation(s) calculated Specs-AK-968/11841711 1 isomer(s) found: c1(sc2C[C@@H](CCc2c1C(=O)N)CCC)NC(c1ccccc1OCC)=O 10 conformation(s) calculated Specs-AN-698/42261906 1 isomer(s) found: n1(c(nnc1S)CSCc1ccc(c(c1)Cl)Cl)CC 10 conformation(s) calculated Chembridge-7322858 1 isomer(s) found: N=1C(C(OC1c1cccc(c1)OC)=O)=Cc1ccc(o1)c1ccccc1Cl 10 conformation(s) calculated Specs-AH-487/42142731 2 isomer(s) found: S([N@@](c1c(ccc(c1)OC)OC)CC(NCc1ccco1)=O)(c1ccc(c(c1)OC)OC)(=O)=O S([N@](c1c(ccc(c1)OC)OC)CC(NCc1ccco1)=O)(c1ccc(c(c1)OC)OC)(=O)=O 20 conformation(s) calculated Ambinter-VGN033760 2 isomer(s) found: n1(c2c(c(n1)C1CCCCC1)CCCCN2)c1c(cccc1)Br xxxAxxxxxxxxxxxxxxxxxxx n1(c2c(c(n1)C1CCCCC1)CCCCN2)c1c(cccc1)Br xxxExxxxxxxxxxxxxxxxxxx 10 conformation(s) calculated Chembridge-7959094 1 isomer(s) found: o1c(nnc1c1ccccc1)SCc1ccccc1C 10 conformation(s) calculated Chembridge-7786268 1 isomer(s) found: C(Nc1cc(ccc1C)C)(c1ccc(cc1)OC(=O)CCc1ccccc1)=O 10 conformation(s) calculated Chembridge-6643539 1 isomer(s) found: C=1([C@@H](C2=C(N(C1N)N(C)C)C[C@@H](CC2=O)c1ccccc1)c1cccc(c1)Br)C#N 10 conformation(s) calculated Ambinter-7010010118 2 isomer(s) found: c1(c2c(ncn1)ccc(c2)Br)[N@@H]c1c2c(ccc1)cccc2 c1(c2c(ncn1)ccc(c2)Br)[N@H]c1c2c(ccc1)cccc2 8 conformation(s) calculated Chembridge-6676276 1 isomer(s) found: C1(=C(NC(N[C@@H]1c1ccccc1F)=O)C)C(Nc1c(ccc(c1)OC)OC)=O 10 conformation(s) calculated Chembridge-6477043 1 isomer(s) found: c1(cccs1)C(c1ccc(cc1)OCC)=O 10 conformation(s) calculated Specs-AK-968/13150233 4 isomer(s) found: c1(cccc(c1OC)OC)C[NH+]1CC[NH+](CC1)Cc1ccc(cc1)C xxxxxxxxxxAxxxxxxAxxxxxxx c1(cccc(c1OC)OC)C[NH+]1CC[NH+](CC1)Cc1ccc(cc1)C xxxxxxxxxxAxxxxxxExxxxxxx c1(cccc(c1OC)OC)C[NH+]1CC[NH+](CC1)Cc1ccc(cc1)C xxxxxxxxxxExxxxxxAxxxxxxx c1(cccc(c1OC)OC)C[NH+]1CC[NH+](CC1)Cc1ccc(cc1)C xxxxxxxxxxExxxxxxExxxxxxx 40 conformation(s) calculated Specs-AE-641/12753612 2 isomer(s) found: C(NC1CCCCCCCCCCC1)(=O)COc1ccccc1OC xAxxxxxxxxxxxxxxxxxxxxxxx C(NC1CCCCCCCCCCC1)(=O)COc1ccccc1OC xExxxxxxxxxxxxxxxxxxxxxxx 20 conformation(s) calculated Specs-AK-968/12163320 1 isomer(s) found: C(Nc1ccc(cc1)NC(=O)COc1ccccc1Cl)(c1ccc(cc1)C(C)(C)C)=O 10 conformation(s) calculated Ambinter-A3700/0156941 [ERROR] an internal problem occured. Please try again this compound Chembridge-5728310 2 isomer(s) found: c1(sc2ccccc2n1)[N@@](N)CCC#N c1(sc2ccccc2n1)[N@](N)CCC#N 20 conformation(s) calculated Chembridge-9003590 2 isomer(s) found: c12c(c3ccccc3o1)ccc([N@@H]Cc1ccc(c(c1OC)OC)OC)c2 c12c(c3ccccc3o1)ccc([N@H]Cc1ccc(c(c1OC)OC)OC)c2 20 conformation(s) calculated Ambinter-CTI-VALS-0002871 1 isomer(s) found: C1(C(NC(NC1=O)=O)=O)=Cc1ccc(cc1)OC(c1ccc(cc1)Br)=O 10 conformation(s) calculated Ambinter-CTI-VALS-0002488 1 isomer(s) found: c12O[C@@H](Nc3ccccc3c2nnc(n1)SC)c1oc(cc1)C 6 conformation(s) calculated Ambinter-VGN060211 1 isomer(s) found: n1c2c(c(nc1N)c1ccc(cc1)Br)CCCCN2 2 conformation(s) calculated Chembridge-7734909 1 isomer(s) found: S(c1c(ccc(c1)OCC)OCC)(N1CCN(CC1)c1ccccc1Cl)(=O)=O 10 conformation(s) calculated Chembridge-7319620 [ERROR] an internal problem occured. Please try again this compound Ambinter-APAV0029335 1 isomer(s) found: n1(cc(c2c1ccc(c2)Br)C=O)CC(Nc1c(cc(cc1)Br)C)=O 10 conformation(s) calculated Specs-AH-487/42923082 1 isomer(s) found: c1(ccccc1OCC(Nc1ccc(cc1)I)=O)C(=O)N 10 conformation(s) calculated Specs-AG-690/40752165 1 isomer(s) found: n1(c(nnc1Cc1ccccc1)SCC(Nc1ccc(cc1)OCC)=O)c1ccc(cc1)OC 10 conformation(s) calculated Chembridge-5905451 1 isomer(s) found: N1(C(C(C(NC1=S)=O)=Cc1ccc(o1)c1cccc(c1Cl)Cl)=O)c1ccccc1 8 conformation(s) calculated Chembridge-6689921 1 isomer(s) found: c1(ccc(cc1NC(=O)COc1ccc(c(c1)C)C(C)C)C(=O)OC)C(=O)OC 10 conformation(s) calculated Chembridge-6036578 2 isomer(s) found: n1(ncnc1c1cccc(c1)Br)c1ccc(cc1Cl)[N@@](O)=O n1(ncnc1c1cccc(c1)Br)c1ccc(cc1Cl)[N@](O)=O 20 conformation(s) calculated Ambinter-7012701751 1 isomer(s) found: N(c1c(cc(cc1C)C)Cl)C(=O)c1ccncc1 8 conformation(s) calculated Chembridge-6523596 1 isomer(s) found: c1(c(ccc(c1)Cl)O)NC(=O)CCc1ccccc1 10 conformation(s) calculated Specs-AO-081/42589371 1 isomer(s) found: c1(nnc(n1CC=C)SCC(Nc1sccn1)=O)[C@@H](NC(c1ccccc1Cl)=O)C(C)C 10 conformation(s) calculated Chembridge-7888372 2 isomer(s) found: C(NC1CC([NH2+]C(C1)(C)C)(C)C)([C@@H](Oc1ccc(cc1)C(C)(C)C)C)=O xAxxxxxxxxxxxxxxxxxxxxxxxx C(NC1CC([NH2+]C(C1)(C)C)(C)C)([C@@H](Oc1ccc(cc1)C(C)(C)C)C)=O xExxxxxxxxxxxxxxxxxxxxxxxx 20 conformation(s) calculated Chembridge-7985570 2 isomer(s) found: C(Nc1ccc(cc1)N1CC[NH+](CC1)Cc1ccccc1Cl)(c1ccc(cc1)F)=O xxxxxxxxxxxxxxAxxxxxxxxxxxxxxx C(Nc1ccc(cc1)N1CC[NH+](CC1)Cc1ccccc1Cl)(c1ccc(cc1)F)=O xxxxxxxxxxxxxxExxxxxxxxxxxxxxx 20 conformation(s) calculated Chembridge-7722574 2 isomer(s) found: C=1([C@@H](N(C(C1O)=O)CC[NH+]1CCOCC1)c1cccc(c1)Cl)C(c1ccc(c(c1)Cl)OC)=O xxxxxxxxAxxxxxxxxxxxxxxxxxxxxxxxx C=1([C@@H](N(C(C1O)=O)CC[NH+]1CCOCC1)c1cccc(c1)Cl)C(c1ccc(c(c1)Cl)OC)=O xxxxxxxxExxxxxxxxxxxxxxxxxxxxxxxx 20 conformation(s) calculated Chembridge-7924788 1 isomer(s) found: N1(C(c2ccccc2C1=O)=O)CC(=O)OCc1ccc(cc1)C(=O)c1ccccc1 10 conformation(s) calculated Chembridge-7844908 1 isomer(s) found: S([N@@](CC(Nc1c(cccc1CC)CC)=O)C)(c1ccc(cc1)Cl)(=O)=O 10 conformation(s) calculated Chembridge-7958464 4 isomer(s) found: c1(nc2ccccc2n1CC[NH+]1CCOCC1)[N@@H]Cc1ccco1 xxxxxxxxxxAxxxxxxxxxxxxx c1(nc2ccccc2n1CC[NH+]1CCOCC1)[N@@H]Cc1ccco1 xxxxxxxxxxExxxxxxxxxxxxx c1(nc2ccccc2n1CC[NH+]1CCOCC1)[N@H]Cc1ccco1 xxxxxxxxxxAxxxxxxxxxxxxx c1(nc2ccccc2n1CC[NH+]1CCOCC1)[N@H]Cc1ccco1 xxxxxxxxxxExxxxxxxxxxxxx 40 conformation(s) calculated Chembridge-6220893 2 isomer(s) found: S([N@@](CC(Nc1ccc(c(c1)C)C)=O)c1ccccc1CC)(=O)(=O)C S([N@](CC(Nc1ccc(c(c1)C)C)=O)c1ccccc1CC)(=O)(=O)C 20 conformation(s) calculated Ambinter-A2042/0085857 1 isomer(s) found: C1(=C(C(N([C@@H]1c1cc(ccc1)OC)CC=C)=O)O)C(c1ccc(cc1)Br)=O 10 conformation(s) calculated Ambinter-0115950647 2 isomer(s) found: [N@@](c1ccc(cc1)NC(=O)COc1c(ccc(c1)C)C(C)(C)C)(O)=O [N@](c1ccc(cc1)NC(=O)COc1c(ccc(c1)C)C(C)(C)C)(O)=O 20 conformation(s) calculated Chembridge-5262993 1 isomer(s) found: C(Nc1cccc(c1)Cl)(NCc1ccccc1)=O 10 conformation(s) calculated Chembridge-7738901 1 isomer(s) found: N(c1sccn1)C(c1cccc(c1)NC(=O)C(CC)CC)=O 10 conformation(s) calculated Chembridge-7848579 1 isomer(s) found: n1c(onc1c1ccccc1)CN(C(c1ccc(cc1)C(C)(C)C)=O)C(C)C 10 conformation(s) calculated Chembridge-5116213 1 isomer(s) found: P(c1ccccc1C(=O)OC)(=O)(c1ccccc1)c1ccccc1 10 conformation(s) calculated Ambinter-7013050615 1 isomer(s) found: c12ncnc(c2c(c(s1)C)C)SCC=C 10 conformation(s) calculated Chembridge-5663507 1 isomer(s) found: c1(c2c(sc1N=Cc1ccc(cc1)N(CC)CC)CCCC2)C#N 10 conformation(s) calculated Ambinter-A3686/0156385 2 isomer(s) found: c1cc(c2c(c1)c(c(c[nH]2)C(OCC)=O)=O)[N@@](O)=O c1cc(c2c(c1)c(c(c[nH]2)C(OCC)=O)=O)[N@](O)=O 20 conformation(s) calculated Ambinter-7213710037 1 isomer(s) found: n1(c(c(c(n1)C)Sc1ccc(cc1)Br)C)S(c1ccc(cc1)F)(=O)=O 10 conformation(s) calculated Chembridge-7979952 4 isomer(s) found: S(c1c(ccc(c1)C(N1CC[NH+](CC1)Cc1ccccc1)=O)C)([N@@H]c1cccc(c1C)C)(=O)=O xxxxxxxxxxxxxxAxxxxxxxxxxxxxxxxxxx S(c1c(ccc(c1)C(N1CC[NH+](CC1)Cc1ccccc1)=O)C)([N@@H]c1cccc(c1C)C)(=O)=O xxxxxxxxxxxxxxExxxxxxxxxxxxxxxxxxx S(c1c(ccc(c1)C(N1CC[NH+](CC1)Cc1ccccc1)=O)C)([N@H]c1cccc(c1C)C)(=O)=O xxxxxxxxxxxxxxAxxxxxxxxxxxxxxxxxxx S(c1c(ccc(c1)C(N1CC[NH+](CC1)Cc1ccccc1)=O)C)([N@H]c1cccc(c1C)C)(=O)=O xxxxxxxxxxxxxxExxxxxxxxxxxxxxxxxxx 40 conformation(s) calculated Specs-AK-968/41923609 1 isomer(s) found: c1(nnc(n1CC=C)S)c1ccoc1C 10 conformation(s) calculated Chembridge-6634421 1 isomer(s) found: N1(C(c2ccccc2C1=O)=O)c1c(ccc(c1)C(Nc1ccc(cc1)C)=O)Cl 10 conformation(s) calculated Chembridge-5321519 1 isomer(s) found: c12[nH]c3ccccc3c1c1c(CC(CC1=NO)(C)C)nc2C 1 conformation(s) calculated Specs-AK-968/12163580 2 isomer(s) found: c1(scc(n1)C)NC(=O)CCC1CCCC1 xxxxxxxxxxAxxxxx c1(scc(n1)C)NC(=O)CCC1CCCC1 xxxxxxxxxxExxxxx 20 conformation(s) calculated Specs-AH-487/41734596 1 isomer(s) found: n1(c(nnc1Cc1ccccc1)SCC(N1[C@@H](CCC[C@@H]1C)C)=O)C 10 conformation(s) calculated Specs-AN-465/42834306 1 isomer(s) found: c1(c(ccc(c1)n1cnnc1)Cl)C(NCc1ccc(cc1)OC)=O 10 conformation(s) calculated Ambinter-A2953/0124407 1 isomer(s) found: C12([C@@H]3[C@@H]([C@@H](O1)c1cc(ccc1)C)C(N(C3=O)c1c(cccc1)OC)=O)C(c1c(C2=O)cccc1)=O 4 conformation(s) calculated Specs-AP-906/42849980 1 isomer(s) found: S(N(C(c1ccc(cc1)C)=O)c1ccc(cc1)OC)(c1cccc2cccnc12)(=O)=O 10 conformation(s) calculated Specs-AR-378/42655245 1 isomer(s) found: c1(c(cc(c(c1)OCC)OCC)Cl)NC(=O)Cc1ccccc1 10 conformation(s) calculated Ambinter-APAV0028355 1 isomer(s) found: C1(=C(OC2=C([C@@H]1c1c(cccc1)OCc1ccccc1)C(CC(C2)(C)C)=O)N)C(=O)OC 10 conformation(s) calculated Chembridge-5249620 1 isomer(s) found: c1(c(cc2ccccc2c1)O)C(Nc1ccc(cc1)OCC)=O 10 conformation(s) calculated Ambinter-7011460769 2 isomer(s) found: c1(c(c2c(s1)CCC2)C(=O)OC)NC(CC[NH+]1CCOCC1)=O xxxxxxxxxxxxxxxAxxxxxxx c1(c(c2c(s1)CCC2)C(=O)OC)NC(CC[NH+]1CCOCC1)=O xxxxxxxxxxxxxxxExxxxxxx 20 conformation(s) calculated Specs-AF-399/11380309 1 isomer(s) found: c1(c(ccc(c1)OC)OC)NC(=O)COc1ccc(cc1)C(C)C 10 conformation(s) calculated Ambinter-VGN034613 1 isomer(s) found: n1(c2c(c(n1)Cc1c(cccc1)F)CCCCN2)c1c(cccc1)OCC 10 conformation(s) calculated Ambinter-A2972/0125230 1 isomer(s) found: C1(=C(C(N([C@@H]1c1ccc(cc1)F)CC(=O)OCC)=O)O)C(c1ccc(cc1)Cl)=O 10 conformation(s) calculated Ambinter-A2005/0084233 1 isomer(s) found: c12NC(=CCn1ncn2)c1ccccc1 2 conformation(s) calculated Chembridge-5691187 1 isomer(s) found: C=1([C@@H](C(=C(NC1SCC(c1ccccc1Cl)=O)C)C(=O)C)c1sccc1C)C#N 10 conformation(s) calculated Chembridge-5467457 1 isomer(s) found: C1(=C(NC(N[C@@H]1c1cc(c(cc1OC)OC)OC)=S)C)C(=O)C 9 conformation(s) calculated Specs-AN-329/40529355 2 isomer(s) found: [N@@](c1cccc(c1C)NC(=O)COc1ccc2ccccc2c1)(O)=O [N@](c1cccc(c1C)NC(=O)COc1ccc2ccccc2c1)(O)=O 20 conformation(s) calculated Ambinter-A2848/0120202 1 isomer(s) found: C1=2C(C[C@@H](CC2Nc2c(N[C@@H]1c1cc(c(c(c1)OCC)O)Br)cccc2)c1sccc1)=O 10 conformation(s) calculated Ambinter-AZAM0007529 [ERROR] an internal problem occured. Please try again this compound Specs-AN-465/42767237 1 isomer(s) found: c1(c(cccc1C[NH2+]Cc1ccc(cc1)F)OC)OCC 10 conformation(s) calculated Chembridge-7677264 2 isomer(s) found: S([N@@H]c1ccc(cc1)c1csc(n1)C)(c1ccc(cc1)NC(=O)C)(=O)=O S([N@H]c1ccc(cc1)c1csc(n1)C)(c1ccc(cc1)NC(=O)C)(=O)=O 20 conformation(s) calculated Chembridge-5854605 2 isomer(s) found: n12c(/c(sc1=NC(=C([C@@H]2c1cccs1)C(=O)OC)C)=C\1c2c(N(C1=O)CCCC)cccc2)=O n12c(/c(sc1=NC(=C([C@@H]2c1cccs1)C(=O)OC)C)=C/1c2c(N(C1=O)CCCC)cccc2)=O 20 conformation(s) calculated Ambinter-CTI-SHAB-0007782 1 isomer(s) found: c1(oc(nn1)SCC(Nc1c(cc(cc1)Br)C)=O)c1c(cccc1)Cl 10 conformation(s) calculated Chembridge-6347952 1 isomer(s) found: c12c(ccc(c1)[C@@H](NC=O)C)OCCO2 10 conformation(s) calculated Chembridge-7076992 2 isomer(s) found: c1(nc2c(nc1c1ccccn1)ccc(c2)[N@@H]C(N1CCSCC1)=S)c1ccccn1 c1(nc2c(nc1c1ccccn1)ccc(c2)[N@H]C(N1CCSCC1)=S)c1ccccn1 20 conformation(s) calculated Chembridge-7945938 1 isomer(s) found: c1(sc(c(c1C(=O)OC)C)C)NC(Cc1cccs1)=O 10 conformation(s) calculated Chembridge-5870067 1 isomer(s) found: n1(c(c(cc1C)C=C(C(Nc1ccc(cc1)F)=O)C#N)C)c1ccc(cc1)C(=O)OCC 10 conformation(s) calculated Chembridge-9025729 1 isomer(s) found: c1(ccccc1Cl)COc1cccc(c1)C[NH2+]Cc1ccccn1 10 conformation(s) calculated Ambinter-7010260098 2 isomer(s) found: c1(c(c2c(nc1)ccc(c2)C)[N@@H]Cc1occc1)C(=O)OCC c1(c(c2c(nc1)ccc(c2)C)[N@H]Cc1occc1)C(=O)OCC 14 conformation(s) calculated Ambinter-A0897/0042123 1 isomer(s) found: c1(c(c(cc(c1)Br)Br)O)C(CSC(N1CCCC1)=S)=O 10 conformation(s) calculated Ambinter-A2552/0108666 1 isomer(s) found: c12cc(c(cc1NC(C[C@@H]2c1c(cccc1)Cl)=O)C)C 2 conformation(s) calculated Chembridge-5747927 2 isomer(s) found: n1c2c(oc1c1ccc(cc1)NC(c1ccc(c(c1)[N@@](O)=O)OC)=O)ccc(c2)CC n1c2c(oc1c1ccc(cc1)NC(c1ccc(c(c1)[N@](O)=O)OC)=O)ccc(c2)CC 20 conformation(s) calculated Ambinter-7013590455 1 isomer(s) found: C(=Cc1cc(c(cc1)OC(c1cc(c(c(c1)OC)OC)OC)=O)OCC)(C(=O)OCC)C#N 10 conformation(s) calculated Ambinter-CTI-ABK1-0002641 1 isomer(s) found: N1(C(c2c(C1=O)cccc2)=O)[C@@H](C(Nc1ccccc1)=O)CCSC 10 conformation(s) calculated Ambinter-7114471465 1 isomer(s) found: C(Cc1c2c(ccc1)cccc2)(Nc1ccc(cc1)F)=O 10 conformation(s) calculated Ambinter-7013892030 1 isomer(s) found: C(Nc1c(cc(cc1)OC)OC)(C=C(C)C)=O 10 conformation(s) calculated Ambinter-VGN043441 1 isomer(s) found: c1(c(c(c(cc1C)OC)C)C)[C@@H]1c2c(CC[NH2+]1)cc(c(c2)OCC)OC 10 conformation(s) calculated Ambinter-A3188/0135046 4 isomer(s) found: c1(c(n(c2c1cc(cc2)O)CC[N@H]c1ccc(cc1)[N@@](O)=O)C)C(=O)OC c1(c(n(c2c1cc(cc2)O)CC[N@H]c1ccc(cc1)[N@](O)=O)C)C(=O)OC c1(c(n(c2c1cc(cc2)O)CC[N@@H]c1ccc(cc1)[N@@](O)=O)C)C(=O)OC c1(c(n(c2c1cc(cc2)O)CC[N@@H]c1ccc(cc1)[N@](O)=O)C)C(=O)OC 40 conformation(s) calculated Chembridge-5109068 1 isomer(s) found: N1(C([C@@H](CC1=O)SCC(Nc1ccc(cc1)Br)=O)=O)c1ccc(cc1)OC 10 conformation(s) calculated Chembridge-6191312 2 isomer(s) found: S([N@@](CC(Nc1c(ccc(c1)OC)OC)=O)c1ccc(cc1)Cl)(=O)(=O)c1ccccc1 S([N@](CC(Nc1c(ccc(c1)OC)OC)=O)c1ccc(cc1)Cl)(=O)(=O)c1ccccc1 20 conformation(s) calculated Ambinter-7011460133 1 isomer(s) found: n1(c(c2c(nc1)sc(c2C)C)=O)n1c(ccc1C)C 3 conformation(s) calculated Specs-AO-476/42871122 4 isomer(s) found: c1(sc(cc1C(=O)OCC)c1ccccc1)[N@H]C(=S)[N@@H]Cc1cccnc1 c1(sc(cc1C(=O)OCC)c1ccccc1)[N@H]C(=S)[N@H]Cc1cccnc1 c1(sc(cc1C(=O)OCC)c1ccccc1)[N@@H]C(=S)[N@@H]Cc1cccnc1 c1(sc(cc1C(=O)OCC)c1ccccc1)[N@@H]C(=S)[N@H]Cc1cccnc1 40 conformation(s) calculated Chembridge-6008556 2 isomer(s) found: [N@@](c1cccc(c1C)C(Nc1ccc2OCCOc2c1)=O)(O)=O [N@](c1cccc(c1C)C(Nc1ccc2OCCOc2c1)=O)(O)=O 20 conformation(s) calculated Chembridge-7936994 1 isomer(s) found: N(C(=O)c1ccccc1)([C@@H](c1ccccc1OCc1ccccc1)C#N)CC=C 10 conformation(s) calculated Specs-AG-690/13506016 1 isomer(s) found: C=12[C@@H](Nc3ccccc3NC1C[C@@H](CC2=O)c1ccccc1)c1cccs1 6 conformation(s) calculated Chembridge-5240840 1 isomer(s) found: C1(N(C(C(C(N1c1ccccc1)=O)=Cc1ccco1)=O)c1ccccc1)=O 8 conformation(s) calculated Specs-AN-329/43211181 1 isomer(s) found: c1(cc(on1)c1ccc(cc1)C)C(Nc1c(cc(c(c1)OC)Cl)OC)=O 10 conformation(s) calculated Chembridge-5301943 1 isomer(s) found: N1(C(NC(C(C1=O)=Cc1ccccc1Cl)=O)=O)c1c(cc(cc1C)C)C 2 conformation(s) calculated Chembridge-7847252 1 isomer(s) found: n1(c(nnc1SCc1ccccc1)COc1cccc2c1cccc2)CC=C 10 conformation(s) calculated Chembridge-6046292 1 isomer(s) found: N1(C(c2ccccc2C1=O)=O)CCC(N1CCCC1)=O 10 conformation(s) calculated Ambinter-ALBK0005752 1 isomer(s) found: C(c1sccc1)(Nc1ccc(cc1)NC(=O)c1ccccc1)=O 10 conformation(s) calculated Specs-AG-690/40698613 1 isomer(s) found: n1(c(nnc1S[C@@H](C(Nc1ccc(cc1)C)=O)C)c1ccc(cc1)O)C 10 conformation(s) calculated Ambinter-A0365/0016878 2 isomer(s) found: Cc1ccc(cc1C)N1C(c2c(C1=O)ccc(c2)C(c1cc(ccc1)[N@@](O)=O)=O)=O Cc1ccc(cc1C)N1C(c2c(C1=O)ccc(c2)C(c1cc(ccc1)[N@](O)=O)=O)=O 20 conformation(s) calculated Ambinter-F0568-0061 1 isomer(s) found: c12n(ncc2c([nH]c(n1)SCC(Nc1cc(cc(c1)C)C)=O)=O)c1ccccc1 10 conformation(s) calculated Chembridge-6876702 2 isomer(s) found: c12c3c(sc1ncnc2[N@@H]c1ccc2OCOc2c1)C[C@@H](CC3)C c12c3c(sc1ncnc2[N@H]c1ccc2OCOc2c1)C[C@@H](CC3)C 7 conformation(s) calculated Ambinter-0107620443 1 isomer(s) found: c1(c(c(c(s1)C(=O)OCC)C)C(=O)OCC)NC(=O)OCC 10 conformation(s) calculated Ambinter-7211190005 4 isomer(s) found: c1(c(c2c(c(c1)Cl)cccn2)O)C[NH+]1CC[NH+](CC1)C xxxxxxxxxxxxAxxxxxxA c1(c(c2c(c(c1)Cl)cccn2)O)C[NH+]1CC[NH+](CC1)C xxxxxxxxxxxxAxxxxxxE c1(c(c2c(c(c1)Cl)cccn2)O)C[NH+]1CC[NH+](CC1)C xxxxxxxxxxxxExxxxxxA c1(c(c2c(c(c1)Cl)cccn2)O)C[NH+]1CC[NH+](CC1)C xxxxxxxxxxxxExxxxxxE 32 conformation(s) calculated Chembridge-7478352 1 isomer(s) found: N(c1ccccc1NC(=O)CCC)C(=O)COc1ccc(cc1Cl)Cl 10 conformation(s) calculated Ambinter-VGN042463 1 isomer(s) found: c1(cc(ccc1OC)c1ccccc1)[C@@H]1c2c(CC[NH2+]1)cc(cc2)O 6 conformation(s) calculated Ambinter-0103970053 2 isomer(s) found: c1(c(c(c(s1)C(=O)C)C)C(=O)OCC)NC(=O)COc1ccc(cc1)[N@@](O)=O c1(c(c(c(s1)C(=O)C)C)C(=O)OCC)NC(=O)COc1ccc(cc1)[N@](O)=O 20 conformation(s) calculated Chembridge-7354237 2 isomer(s) found: C(N1CCC(CC1)C(=O)[O-])(c1cccc(c1)OC)=O xxxxxxxAxxxxxxxxxxx C(N1CCC(CC1)C(=O)[O-])(c1cccc(c1)OC)=O xxxxxxxExxxxxxxxxxx 20 conformation(s) calculated Specs-AK-968/12265219 1 isomer(s) found: c1(sc2CCCCCc2c1C(=O)N)NC(c1ccc(cc1Cl)Cl)=O 5 conformation(s) calculated Chembridge-9005284 1 isomer(s) found: n1(c(nnc1SCC(Nc1ccc(cc1)C(=O)OC)=O)CCCC)C 10 conformation(s) calculated Chembridge-5798458 1 isomer(s) found: o1c(nnc1c1cccnc1)SCC(c1ccc(cc1)Br)=O 10 conformation(s) calculated Ambinter-VGN060361 1 isomer(s) found: c1(c2c(nc(n1)N)NCCCC2)c1c(cc(cc1)F)F 2 conformation(s) calculated Specs-AN-652/11380111 1 isomer(s) found: C(Nc1cccc(c1)C(=O)OCC)(c1ccc(c(c1)OC)OC)=O 10 conformation(s) calculated Ambinter-APAV0003590 1 isomer(s) found: C1(=C(C(c2c(C1=O)cccc2)=O)Cl)N1CCN(CC1)S(c1ccc(cc1)F)(=O)=O 10 conformation(s) calculated Ambinter-7116110181 1 isomer(s) found: c12ncccn1cc(n2)CSC(N1CCN(CC1)c1ccc(cc1)F)=S 10 conformation(s) calculated Ambinter-0108560586 1 isomer(s) found: c1(sc(nc1C)NC(C=Cc1cc(c(cc1)OC)OC)=O)C(=O)OCC 10 conformation(s) calculated Chembridge-7573825 1 isomer(s) found: S([N@@](CC(Nc1c(cccc1F)F)=O)C)(c1ccc(cc1)OC)(=O)=O 10 conformation(s) calculated Ambinter-7216518399 1 isomer(s) found: c1(c(cccc1)NC(c1cc(ccc1)OCc1ccccc1)=O)C(=O)N 10 conformation(s) calculated Ambinter-VGN043754 1 isomer(s) found: c12[C@@H]([NH2+]CCc2c(c(cc1)OC)OCC)c1ncc(cc1)CC 10 conformation(s) calculated Specs-AH-487/15274216 2 isomer(s) found: S([N@@](CC(N[C@@H]1C[C@@H]2C[C@@H]1CC2)=O)c1ccc(c(c1)Cl)C)(=O)(=O)c1ccccc1 S([N@](CC(N[C@@H]1C[C@@H]2C[C@@H]1CC2)=O)c1ccc(c(c1)Cl)C)(=O)(=O)c1ccccc1 20 conformation(s) calculated Chembridge-5734062 1 isomer(s) found: S(N1CCCCC1)(c1ccc(cc1)NC(=O)CSc1ccc(cc1)Cl)(=O)=O 10 conformation(s) calculated Chembridge-5349083 1 isomer(s) found: C(Nc1cc(cc(c1)C)C)(=O)Cc1ccc(cc1)OC 10 conformation(s) calculated Ambinter-7211790378 1 isomer(s) found: c12ncnc(c2c(c(s1)C)C)SCC(Nc1cc2c(cc1)cccc2)=O 10 conformation(s) calculated Specs-AO-365/43113775 1 isomer(s) found: n12c(nnc1sc(n2)c1ccc2OCCOc2c1)c1ccccc1Br 4 conformation(s) calculated Specs-AG-927/42926100 1 isomer(s) found: n1c(cc(n1c1ccccc1)C)c1ccccc1 4 conformation(s) calculated Chembridge-7905771 2 isomer(s) found: C=1([C@@H](NC(NC1C)=O)c1ccc(cc1)OC1CCCC1)C(Nc1ccc(c(c1)C)C)=O xxxxxxxxxxxxxxAxxxxxxxxxxxxxxxx C=1([C@@H](NC(NC1C)=O)c1ccc(cc1)OC1CCCC1)C(Nc1ccc(c(c1)C)C)=O xxxxxxxxxxxxxxExxxxxxxxxxxxxxxx 20 conformation(s) calculated Chembridge-6690257 1 isomer(s) found: c12c(n(c(nc1sc1CCCCc21)SCC(=O)N)c1ccc(cc1)OCC)=O 10 conformation(s) calculated Chembridge-5745855 1 isomer(s) found: C(Nc1cccc(c1)NC(=O)c1ccccc1)(c1cccc(c1)OCC)=O 10 conformation(s) calculated Chembridge-6505218 1 isomer(s) found: S(N1CCN(CC1)C(c1ccc(cc1)Cl)=O)(c1ccc(cc1)NC(=O)C)(=O)=O 10 conformation(s) calculated Ambinter-7113703867 1 isomer(s) found: C(N[C@@H]1[C@@H](CCCC1)NC(c1occc1)=O)(c1occc1)=O 10 conformation(s) calculated Ambinter-A3368/0143030 2 isomer(s) found: C1=C(C[C@@H](CC1=O)c1cc(ccc1)OC)[N@@H]Cc1ccc(cc1)F C1=C(C[C@@H](CC1=O)c1cc(ccc1)OC)[N@H]Cc1ccc(cc1)F 20 conformation(s) calculated Ambinter-VSEM0002890 1 isomer(s) found: C(NCc1cnccc1)(=O)COc1c(cc(cc1)Br)C 10 conformation(s) calculated Ambinter-F0125-1219 1 isomer(s) found: S(c1ccc(cc1)C(Nc1nc(c(s1)C)c1ccccc1)=O)(N(CC)CC)(=O)=O 10 conformation(s) calculated Chembridge-6899196 2 isomer(s) found: C(N1CCN(CC1)c1ccc(cc1)F)([N@@H]c1ccc(cc1C)Cl)=S C(N1CCN(CC1)c1ccc(cc1)F)([N@H]c1ccc(cc1C)Cl)=S 20 conformation(s) calculated Ambinter-7015122538 1 isomer(s) found: C(=CC(Nc1ccc(cc1)Cl)=O)c1c(cccc1)OC 10 conformation(s) calculated Ambinter-SM-3100212 1 isomer(s) found: c12c([nH]nc2OC(=C([C@@H]1c1cc(c(cc1)F)F)C#N)N)COC 10 conformation(s) calculated Chembridge-7862396 2 isomer(s) found: C(c1ccc(cc1)NC(=O)CSC1CCCCC1)(=O)OCC xxxxxxxxxxxAxxxxxxxxxx C(c1ccc(cc1)NC(=O)CSC1CCCCC1)(=O)OCC xxxxxxxxxxxExxxxxxxxxx 20 conformation(s) calculated Specs-AN-329/11954019 1 isomer(s) found: c1(ccccc1NC(=O)COc1ccccc1Cl)C(=O)OC 10 conformation(s) calculated Ambinter-CTI-SHAB-0000405 1 isomer(s) found: n1(c(nnc1COc1c(cccc1)Cl)SCC(=O)N)CC 10 conformation(s) calculated Specs-AK-968/15360996 1 isomer(s) found: C=12[C@@H](N(c3ccccc3NC1C[C@@H](CC2=O)c1ccccc1OCC)C(=O)CC)c1ccc(cc1)OC 10 conformation(s) calculated