molecule_smiles
stringlengths 1
1.82k
| SELFIES
stringlengths 3
6.66k
|
|---|---|
CN1CCC(c2nc(-c3cccc(S(C)(=O)=O)c3)c(-c3ccnc(NC4CC4)n3)s2)CC1 | [C][N][C][C][C][Branch2][Ring2][S][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=C][Branch1][P][C][=C][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][Ring1][#Branch2][S][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][#C] |
N#CC1(c2cc(Nc3nc(N[C@@H]4CCC(F)(F)C4)nc(-c4ccnc(C(F)(F)F)n4)n3)ccn2)CC1 | [N][#C][C][Branch2][Branch1][N][C][=C][C][Branch2][Ring2][S][N][C][=N][C][Branch1][#C][N][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][=N][C][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][=N][Ring2][Ring1][Branch2][=C][C][=N][Ring2][Ring1][#C][C][C][Ring2][Ring2][C] |
COc1cc(C)c(C(N)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=N][Ring1][=C] |
CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1ccc(C(C)C)cc1 | [C][C][O][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] |
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CO)C3)c2n1 | [N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][N][=C][N][Branch2][Ring1][C][C@H1][C][=C][C@@H1][Branch1][=Branch2][C][O][C][=Branch1][C][=O][C][O][C][Ring1][O][C][Ring1][S][=N][Ring2][Ring1][Branch2] |
CCn1cc(C(CC)(CC)c2ccc(OCCCC(=O)O)c(C)c2)cc1C(=O)NCC(C)(C)O | [C][C][N][C][=C][Branch2][Ring1][S][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][O] |
CCOC(=O)C1=C(CSC(=S)N2CCN(c3ccccc3OCC)CC2)N(C)C(=O)NC1c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][C][S][C][=Branch1][C][=S][N][C][C][N][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][#C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring2][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CO[C@@H]1O[C@H](CN(C(C(=O)O)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O | [C][O][C@@H1][O][C@H1][Branch2][Ring2][O][C][N][Branch1][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring2][=Branch1][O][C][Branch1][C][C][=O] |
CCOP(=O)(Cc1ccc(N=Cc2cc3cc(OC)ccc3[nH]c2=O)cc1)OCC | [C][C][O][P][=Branch1][C][=O][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][=C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][NH1][C][Ring1][N][=O][C][=C][Ring2][Ring1][Branch1][O][C][C] |
CC(=O)OC[C@H](COc1ccc(C(C)(C)c2ccc(OC[C@@H](CCl)OC(C)=O)cc2)cc1)OC(C)=O | [C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][=N][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][=C][O][C][C@@H1][Branch1][Ring1][C][Cl][O][C][Branch1][C][C][=O][C][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch2][O][C][Branch1][C][C][=O] |
COc1nc(N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(=O)(=O)C2CC2)n1 | [C][O][C][=N][C][Branch1][=C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Branch1] |
O=C1c2ccccc2C(=O)c2[nH]c(-c3ccc([N+](=O)[O-])cc3)nc21 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][C][=Ring1][=C][Ring2][Ring1][#Branch1] |
Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][C][Branch2][Ring1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=C][N][=C][Ring2][Ring1][Ring2][N][C][C@@H1][Branch1][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C] |
CC1CC(C(=O)Nc2nc3c(Cl)cccc3s2)CC(C)(C)C1 | [C][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Branch1] |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)Oc1c(C(C)C)cccc1C(C)C | [C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=Branch2][C][Branch1][C][C][C] |
O=C(Nc1nc(-c2ccc(O)c(O)c2)c(-c2ccccc2)s1)c1ccc(O)c(O)c1 | [O][=C][Branch2][Ring2][Ring2][N][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] |
Cc1cc(=O)c(O)c(C(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)c2oc(C)cc(=O)c2O)o1 | [C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch2][Ring2][S][C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][P][C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=Ring1][Branch2][O][O][Ring2][Ring2][Ring1] |
COC(=O)C(CCCN=C(N)N)NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][#N] |
CC1=Nc2ccc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc2C12CCCC2 | [C][C][=N][C][=C][C][=C][Branch2][Ring2][Ring2][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=N][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring2][F][C][=C][Ring2][Ring1][O][C][Ring2][Ring1][=C][C][C][C][C][Ring1][Branch1] |
CCOC(=O)c1cnc(NCCNC(=O)OC(C)(C)C)n2nc(-c3ccco3)nc12 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][C][N][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring2][Ring1][=Branch2][Ring1][#Branch2] |
C[C@H](Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F | [C][C@H1][Branch2][Branch1][Branch1][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][=N][Ring2][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] |
CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1 | [C][C][O][C][=C][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][N][N][=C][Branch1][C][C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][O][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring2][Ring1][Branch1][C@@H1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1] |
COC(=O)Nc1nc2ccc(OCc3nnc(SCC(=O)c4ccccc4)o3)cc2s1 | [C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][C][=C][Ring2][Ring1][#Branch1][S][Ring2][Ring1][#Branch2] |
CCCCCCCCCCCCCCCCOCc1cn(C2C(=O)NC3Cc4ccc(c(Cl)c4)Oc4cc5cc(c4O)Oc4ccc(cc4Cl)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)C4NC(=O)C(NC(O)[C@@H]5NC(=O)C(NC3=O)c3cc(O)cc(c3)Oc3cc2ccc3O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2C(C(=O)O)NC4=O)nn1 | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][=C][N][Branch2][N][#C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][C][Branch1][C][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Branch1][C][N][C][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Ring2][Branch1][Branch2][=O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=C][C][Ring2][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][Ring2][Branch1][Ring2][=O][N][=N][Ring2][Branch2][#Branch1] |
CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(CCSc2nc3ccccc3o2)CC1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][P][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring2][Ring1][C] |
O=C(O)CN1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 | [O][=C][Branch1][C][O][C][N][C][C][N][Branch2][Ring2][#Branch1][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring2][Ring1][=Branch1][Ring1][N][C][C][Ring2][Ring1][=N] |
COc1ccc2cc1Oc1ccc(cc1)CC(N)C(=O)NCCC2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Ring2][Ring1][Ring1] |
COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCOc5ccc(-c6cc(=O)c7ccc(F)cc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][#Branch1][#Branch1][C][O][C][=C][Branch2][=Branch1][C][C][=C][C][=C][Branch2][Branch1][=Branch1][O][C][C][O][C][C][N][C][=C][Branch2][Ring2][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][Ring2][Ring1][C][N][=N][Ring2][Ring1][O][C][=C][Ring2][Ring2][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring2][P][=O][=C][Ring2][Branch1][#Branch2] |
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4cccc(C#CCO)c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C | [C][C][=Branch1][C][=O][O][C@@][C][O][C@@H1][Ring1][Ring2][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][Branch1][C][C][C@@H1][Branch2][Ring2][=Branch2][O][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Branch1][C][#C][C][O][=C][Ring1][#Branch2][C][C@@][Branch1][C][O][Branch2][Ring1][Branch2][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Branch1][#Branch1][Ring2][Ring2][S][C][Ring2][Ring2][O][Branch1][C][C][C] |
CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)N(C)CCN(C)C)cc3)nc1-2 | [C][S][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][=C][N][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][C][=C][Ring1][#C][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][O] |
Cc1[nH]nc2c1C(c1ccc(N(C)C)cc1)CC(=N)N2 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][=Branch1][C][=N][N][Ring1][S] |
O=C(O)COc1ccc(OCCCOc2cccc(Cl)c2)cc1F | [O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][P][O][C][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][F] |
O[C@]1(c2ncccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl | [O][C@][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][=N][N][Ring1][=Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
COC(=O)c1ccc2c(c1)CCN2C(=S)SCc1ccc(C(=O)Nc2ccccc2N)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=S][S][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S] |
CCCCN(CCCC)Cc1ccc2c(c1O)-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2 | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=C][C][=C][Branch1][C][O][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=N] |
OCc1ccc(-c2cncc(OCc3ccc(Cl)cc3Cl)c2)s1 | [O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][N][=C][C][Branch1][#C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring1][S][S][Ring2][Ring1][Branch1] |
Cc1c(Cl)nc(N)nc1Cl | [C][C][=C][Branch1][C][Cl][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][Cl] |
CS(=O)(=O)NCCN1C(=O)NC[C@]12CCN1CCc3c(oc4ccccc34)[C@@H]1C2 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C@][Ring1][=Branch1][C][C][N][C][C][C][=C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][=N][C][Ring1][P] |
CCOc1ccc(C(N)=O)cc1 | [C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] |
O=[N+]([O-])c1ccc(Oc2ccc(NC(=S)Oc3ccc(O)cc3)cc2)cc1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=S][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2] |
O=C(O)c1ccc(C(F)F)s1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][S][Ring1][Branch2] |
CCCCCCCC(=O)NC(CCCCN)C(=O)NCCN(C(=O)CCc1ccccc1)C(CCCCN)C(N)=O | [C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][N][=O] |
C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1 | [C][C@@H1][C][N][Branch2][Branch1][=N][C][=N][C][Branch2][Ring1][=N][N][C][=C][C][Branch2][Ring1][Ring1][O][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch1][=N][Ring1][#C][=C][C][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring2][Branch2] |
CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21 | [C][C][Branch1][C][C][C][Branch2][=Branch1][P][/C][=C][/C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][/C][=Branch2][Ring2][=N][=C][/C][=C][/N][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Branch1][Branch1][C][C][C][C][C][C][Ring2][Ring2][#Branch2][=N+1][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Ring2][=Branch1][C] |
CC[C@H]1c2cccn2CCN1S(=O)(=O)c1ccc2c(c1)OCO2 | [C][C][C@H1][C][=C][C][=C][N][Ring1][Branch1][C][C][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] |
O=C(c1ccccc1Cl)c1scnc1-c1cccc(Cl)c1 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][S][C][=N][C][=Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
O=C(c1cccnc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1 | [O][=C][Branch1][P][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] |
CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCN(c2ccc(Cl)cc2)CC1 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][=N][O][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N] |
COc1nc(Nc2ccc(C)cc2)nc([N+]23CC[N+](CCCl)(CC2)CC3)n1 | [C][O][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][C][Branch2][Ring1][Ring2][N+1][C][C][N+1][Branch1][Ring2][C][C][Cl][Branch1][Branch1][C][C][Ring1][=Branch2][C][C][Ring1][O][=N][Ring2][Ring1][=Branch2] |
[N-]=[N+]=NCCOCCOCCOc1ccc(-c2oc3ccccc3c(=O)c2OCc2ccccc2)cc1 | [N-1][=N+1][=N][C][C][O][C][C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] |
COc1ccccc1N1CCN(CCCOc2ccc3ccccc3c2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] |
CCCN(C(=O)Nc1ccc(OC)cc1)C1CCc2nc(NC(=O)Nc3ccc(OC)cc3)sc2C1 | [C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][C][C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][C][=Ring1][P][C][Ring2][Ring1][Branch1] |
C[N+](C)(C)CCOP(=O)([O-])OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)c1ccccc1 | [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=[N+]([O-])c1cc(NC2CCN(CCc3ccccc3)C2)ccc1CO | [O][=N+1][Branch1][C][O-1][C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring2][C][O] |
COc1ccc(N(C)C(=O)C(Cc2ccccc2)NC(=O)c2cn(Cc3cccc(C#N)c3)nn2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][S][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][=N][Ring1][=C][C][=C][Ring2][Ring2][Ring1] |
CC(=O)Nc1ccc(OC(=S)Nc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][P][O][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][S][C][=C][Ring2][Ring1][#Branch2] |
Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)O)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][N] |
NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O | [N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C@H1][C][C@@H1][Branch2][Ring2][=Branch1][N][C][=C][C][=N][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][S][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=N][N][Ring2][Ring1][Ring2][Ring1][S][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][O][O] |
C#Cc1ccc(Nc2c(N)oc3cnccc23)cc1 | [C][#C][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][Branch1][C][N][O][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][P] |
CCn1c2ccccc2c2cc(C(=O)c3cccc4cccnc34)ccc21 | [C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch2] |
Nc1cccc(C(=O)C=C2C(=O)Nc3ccccc32)c1 | [N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] |
Cc1cc(=O)[nH]c(=O)n1C(=NO)c1ccccc1F | [C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][=Branch1][Ring1][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
NC(=O)c1ccc(OCCOc2ccccc2)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] |
N#CC1(c2cc(Nc3nc(N[C@H]4CCC(F)(F)C4)nc(-c4cccc(C(F)(F)F)n4)n3)ccn2)CC1 | [N][#C][C][Branch2][Branch1][N][C][=C][C][Branch2][Ring2][S][N][C][=N][C][Branch1][#C][N][C@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][=N][Ring2][Ring1][Branch2][=C][C][=N][Ring2][Ring1][#C][C][C][Ring2][Ring2][C] |
O=C(O)c1ccc(C=NNC(=O)c2ccncc2)cc1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][S][C][=N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P] |
COc1ccc(-n2c(SCc3cn(-c4ccccc4)nn3)nc3ccccc3c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][Branch2][Ring1][Ring2][S][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=C] |
Cc1nn(C)c(Oc2ccc(Br)cc2)c1/C=N\OCc1c(Cl)c(-c2ccc(Cl)cc2)nn1C | [C][C][=N][N][Branch1][C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring1][=C][/C][=N][\O][C][C][=C][Branch1][C][Cl][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Ring1][=N][C] |
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] |
Fc1cccc(CN[C@H]2C[C@@H]2c2ccccc2)c1 | [F][C][=C][C][=C][C][Branch1][S][C][N][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P] |
C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC=C2c1cccnc1 | [C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C][C@@H1][O][C@@][Ring1][Ring1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][N][Ring1][#Branch1][C][C@@H1][Ring1][P][C][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][N][=C][Ring1][=Branch1] |
COCC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O | [C][O][C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O] |
C=CC(O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(CCC)ccc2OS(=O)(=O)O)c1 | [C][=C][C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][Ring2][C][C][C][=C][C][=C][Ring1][=Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring1][S] |
[82Rb] | [82Rb] |
O=[N+]([O-])c1cc(NC2CCCN(Cc3cccc(C(F)(F)F)c3)C2)ccc1CO | [O][=N+1][Branch1][C][O-1][C][=C][C][Branch2][Ring1][S][N][C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][P][=C][C][=C][Ring2][Ring1][Branch2][C][O] |
CC(Nc1nc(NCCN(C)C)nc(Oc2c(F)c(F)c(F)c(F)c2F)n1)c1cccc(F)c1 | [C][C][Branch2][Ring2][=C][N][C][=N][C][Branch1][=Branch2][N][C][C][N][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch1][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][=N][Ring2][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
CN(C)S(=O)(=O)c1ccc(/C=C/c2nc3ccccc3s2)cc1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][/C][=C][/C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][P] |
COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][C][=C][Ring1][S] |
COc1cccc(C2=NN(C(=O)c3ccc(C)nc3)C(c3cn(C)c4ccc(OC)cc34)C2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][P][C][=N][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch1][C][=C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][S] |
COC(=O)[C@]12CC[C@@H](C(C)COC(=O)CCC(=O)O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)NC(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 | [C][O][C][=Branch1][C][=O][C@][C][C][C@@H1][Branch2][Ring1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C@@H1][Ring1][S][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][O][C][C][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C][C][Ring2][Ring2][#Branch1] |
[Ba] | [Ba] |
CNS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][N][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][N][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1] |
Oc1cn(C2CCNCC2)nn1 | [O][C][=C][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][N][=N][Ring1][O] |
C[C@]12CCC3=C(CC(=O)C4CC(=O)CC[C@]34C)C1CC(=O)OC2 | [C][C@][C][C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][N][Ring1][#Branch1][C][C][Ring1][P][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][=Branch1] |
CCCC=c1nc(Cl)c(=CCC(=O)Oc2ccc(CC(Nc3ccccc3C(=O)OC)C(=O)O)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | [C][C][C][C][=C][N][=C][Branch1][C][Cl][C][=Branch2][Ring2][N][=C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][Branch1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch1][N][Ring2][Ring1][P][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][P] |
Cc1ccc(-c2csc(NC(=O)COc3ccc(Br)cc3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] |
Cc1ccc2[nH]c(C3CCN(S(=O)(=O)c4ccc5c(c4)OCO5)CC3)nc2c1 | [C][C][=C][C][=C][NH1][C][Branch2][Ring2][Ring1][C][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][C][=N][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O] |
CC(O)COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5C[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](OCC(C)O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3CO | [C][C][Branch1][C][O][C][O][C][C@H1][O][C@@H1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][#Branch2][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Branch2][#Branch2][O][C@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch2][#Branch1][C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Branch2][O][C][C][Branch1][C][C][O][C@@H1][Branch2][Branch1][#Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][C][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#C][O][C@H1][Ring2][Branch1][C][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Ring1][O][O][C@@H1][Ring1][=C][C][O][O][C@@H1][Ring2][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring2][Branch2][C][O][O][C@@H1][Ring2][Branch1][C][C][O][C][C][Branch1][C][C][O][O][C@@H1][Ring2][Branch1][P][C][O][C][C][Branch1][C][C][O][O][C@@H1][Ring2][=Branch1][S][C][O] |
CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cccc(C(F)(F)F)n3)cc2)cc1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][S] |
CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(CCSc2nc3ncccc3o2)CC1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][P][C][C][S][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring2][Ring1][C] |
O=C(N/N=C/CCC/C=N/NC(=O)c1ccncc1)c1ccccc1 | [O][=C][Branch2][Ring1][=Branch1][N][/N][=C][/C][C][C][/C][=N][/N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@H](C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC | [C][C][C@H1][Branch1][C][C][C][Branch3][Ring1][C][P][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][N][=C][Branch1][C][N][N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][#Branch2][#C][N][C][=Branch1][C][=O][C][Branch2][=Branch2][P][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][=C][N][=C][NH1][Ring1][Branch1][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][#Branch1][O][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][Branch2][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][C] |
O=c1cc(Cc2cccc(Cl)c2)[nH]n1-c1cc(-c2nn[nH]n2)ccn1 | [O][=C][C][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][NH1][N][Ring1][=N][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][C][=N][Ring1][O] |
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCN(CC)CC4)c(Cl)c3)ncc2Cl)c1 | [C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][=C][N][C][=N][C][Branch2][Ring1][S][N][C][=C][C][=C][Branch1][P][O][C][C][C][N][C][C][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1][=N][C][=C][Ring2][Ring1][#Branch2][Cl][=C][Ring2][Ring2][C] |
CCC(C)(C)c1ccc(-c2cn(-c3cccc(-n4c(/C=C/c5ccc(C#N)cc5)nc5ccccc5c4=O)c3)nn2)cc1 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Branch1][Branch2][C][=C][N][Branch2][Ring2][=N][C][=C][C][=C][C][Branch2][Ring1][P][N][C][Branch1][#C][/C][=C][/C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O][=C][Ring2][Ring1][O][N][=N][Ring2][Ring1][S][C][=C][Ring2][Ring2][=Branch1] |
FC(F)(F)C(C(F)(F)F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F | [F][C][Branch1][C][F][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Ring1][#C][Branch1][C][F][F] |
N#Cc1cnn(-c2ccccc2)c1NC(=O)c1cc2cc(Br)ccc2oc1=O | [N][#C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O] |
COc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1OCCCCn1ccnc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N][O][C][C][C][C][N][C][=C][N][=C][Ring1][Branch1] |
O=C(c1cnccn1)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][N][Branch2][Ring2][Branch1][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][N][Ring2][Ring1][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][O] |
O=C(O)CCC(NC(=O)NC(CCCC(=O)NCCNC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O | [O][=C][Branch1][C][O][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][O][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] |
COc1cc(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCCC3)cc12 | [C][O][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][=Branch1][C][C][=C][N][Branch1][C][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][Ring1][S] |
Subsets and Splits