SMILES
stringlengths 3
3.54k
| SELFIES
stringlengths 4
9.29k
|
|---|---|
CC(=O)Nc1ccc(NC(=O)CCC2CCC[NH2+]2)cc1Cl | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][NH2+1][Ring1][Branch1][C][=C][Ring1][S][Cl] |
N#CC1CC1c1nc(N2CCCCC2)no1 | [N][#C][C][C][C][Ring1][Ring1][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][O][Ring1][O] |
CN(C(=O)C=CCC(C)(C)[NH3+])C(Cc1ccc2ccccc2c1)C(=O)N(C)C(Cc1ccccc1)C(=O)N1CC[NH+](C)CC1 | [C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][C][Branch1][C][C][NH3+1][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1] |
COc1cc(OC)c(C2=CCN(C(=O)c3cc(S(=O)(=O)NC4CC4)ccc3C)CC2)c(OC)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring2][=Branch2][C][=C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][=N][C][C][C][Ring2][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S] |
COCCNC(=O)CSc1cc(N)cc(F)c1 | [C][O][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][C][N][=C][C][Branch1][C][F][=C][Ring1][Branch2] |
Cc1ccc(C)c(OCn2ccc(C(=O)NCCCC(=O)Cl)n2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][O][C][N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][Cl][=N][Ring1][=C][=C][Ring2][Ring1][#Branch1] |
CCC(NN)c1ccc(N(C)C)cc1 | [C][C][C][Branch1][Ring1][N][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2] |
COc1ccc2c(c1)c(CC(=O)Nc1cccc(F)c1C)c(C)n2C(=O)c1ccc(Cl)cc1 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CCC1(c2ccc(NC(=O)C3C(C(=O)[O-])C3(C)C)cc2)CCC(=O)NC1=O | [C][C][C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][Ring1][P][C][C][C][=Branch1][C][=O][N][C][Ring2][Ring1][Branch2][=O] |
Nc1c(Cl)cc(CC(CC(=O)[O-])C(=O)N2C(=O)OCC2Cc2ccccc2)cc1C(F)(F)F | [N][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring2][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N][C][Branch1][C][F][Branch1][C][F][F] |
CC(CCCc1ccccc1)OS(C)(=O)=O | [C][C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][Branch1][C][C][=Branch1][C][=O][=O] |
CC1(C)OB(c2cc3ccccc3s2)OC1(C)C | [C][C][Branch1][C][C][O][B][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][C][Ring1][#C][Branch1][C][C][C] |
CC(C)(C)NC(=O)c1cc(C(F)(F)F)cc(c2ccc3[nH]c(C[NH+]4CCCC4CO)cc3c2)c1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch2][Ring1][#Branch2][C][=C][C][=C][NH1][C][Branch1][O][C][NH1+1][C][C][C][C][Ring1][Branch1][C][O][=C][C][Ring1][=N][=C][Ring1][P][=C][Ring2][Ring1][O] |
COc1cc(NC(CC(=O)[O-])C(C)C)c(F)cc1[N+](=O)[O-] | [C][O][C][=C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][C][=C][Branch1][C][F][C][=C][Ring1][S][N+1][=Branch1][C][=O][O-1] |
O=[N+]([O-])c1cc(F)c2cc(CCl)sc2c1 | [O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][F][=C][C][=C][Branch1][Ring1][C][Cl][S][C][Ring1][#Branch1][=C][Ring1][N] |
Nc1ccc2ncnc(NCCc3ccc(OCc4ccccn4)cc3)c2c1 | [N][C][=C][C][=C][N][=C][N][=C][Branch2][Ring1][Branch2][N][C][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O] |
O=C(CC1NC(=O)N(CC(O)COc2cc(Cl)ccc2Cl)C1=O)N1CCOCC1 | [O][=C][Branch2][Ring2][Ring2][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][Branch1][C][O][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][Ring1][=O][N][C][C][O][C][C][Ring1][=Branch1] |
OCC1OC(OC2C(CO)OC(OC3C(O)CC(O)OC3CO)C(O)C2O)C(O)C(O)C1O | [O][C][C][O][C][Branch2][Ring2][#Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch2][Ring1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][O][O][C][Ring1][Branch2][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][=C][O] |
CCOC1CC([NH3+])(C(=O)NC(C)c2ccccc2Cl)C1(C)C | [C][C][O][C][C][C][Branch1][C][NH3+1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][P][Branch1][C][C][C] |
CCOC(=O)Oc1ccc(C(=O)Nc2nc3scc(c4ccc(Cl)cc4Cl)n3n2)cc1 | [C][C][O][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][N][=C][S][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][Ring1][=N][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch2] |
COc1cc(c2cccc(C3(c4cc(C)c(OC)c(C)c4)N=C(C)C(N)=[NH+]3)c2)ccc1C(=O)[O-] | [C][O][C][=C][C][Branch2][Ring2][#C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][#Branch2][N][=C][Branch1][C][C][C][Branch1][C][N][=NH1+1][Ring1][P][=C][Ring2][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][=N][C][=Branch1][C][=O][O-1] |
Cc1cccc(N2CC[NH+](C3=C(c4ccc(C)c(C)c4)C(=O)N(C)C3=O)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][O][N][C][C][NH1+1][Branch2][Ring1][#C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#C][=O][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N] |
COC(C1CC1)C(NN)c1ccc(Cl)cc1 | [C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][Ring1][N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
Cc1ccc(S(=O)(=O)N2Cc3ccc(c4c(F)cc5c(=O)c(C(=O)[O-])cn(CCF)c5c4C)cc3C2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][N][Branch1][Ring2][C][C][F][C][Ring1][=N][=C][Ring2][Ring1][C][C][C][=C][Ring2][Ring1][=Branch2][C][Ring2][Ring1][N][C][=C][Ring2][Ring2][Branch1] |
CCOc1ccccc1CNC(=O)CN1C(=O)c2c(c3ccccc3n2C)C1c1ccc(OC)cc1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Ring1][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
COc1cccc(NC(=O)C(Nc2ccc(OCc3noc(C)n3)cc2)c2ccccc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][O][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#C] |
COC(=O)c1ccc(C[NH2+]Cc2ccc3c(c2)OCO3)[nH]1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][NH2+1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][NH1][Ring1][P] |
CCc1cccc(NC(=O)c2ccncc2F)c1 | [C][C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][=C][Ring1][S] |
N#Cc1ccc(c2nc(C(N)=O)no2)[nH]1 | [N][#C][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][O][Ring1][Branch2][NH1][Ring1][=N] |
CC1(C)C2CCC(C2)C1C[P+]([Se-])(CO)CO | [C][C][Branch1][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Branch2][C][P+1][Branch1][C][Se-1][Branch1][Ring1][C][O][C][O] |
COC(=O)CCSCC(=O)Nc1ccc(S(=O)(=O)N(C)C(C)C)cc1 | [C][O][C][=Branch1][C][=O][C][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][=C] |
CCCc1ccc(c2cc(C#N)ncn2)cc1 | [C][C][C][C][=C][C][=C][Branch1][=N][C][=C][C][Branch1][Ring1][C][#N][=N][C][=N][Ring1][Branch2][C][=C][Ring1][=C] |
CC(C)(C)C(C(=O)NN)n1cncn1 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][N][N][C][=N][C][=N][Ring1][Branch1] |
Oc1ccc(F)c(C2=NOC(CCCOc3ncc(C(F)(F)F)cc3Cl)C2)c1 | [O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring2][Ring1][C][=N][O][C][Branch2][Ring1][Branch2][C][C][C][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O] |
Nc1ccc2sc(C(=O)NC3C[NH+]4CCC3CC4)cc2c1 | [N][C][=C][C][=C][S][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2] |
COc1ccc(CN(Cc2cccc([N+](=O)[O-])c2)c2ccc3[nH]c(CC(=O)[O-])cc3c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][C][=C][NH1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][Ring2][Ring1][#C] |
CCCc1nc(COc2ccc(Cl)cc2S(N)(=O)=O)no1 | [C][C][C][C][=N][C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Branch1][C][N][=Branch1][C][=O][=O][=N][O][Ring2][Ring1][C] |
CCC1C(=O)NCCN1C(=O)CN1CSCC1=O | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][S][C][C][Ring1][Branch1][=O] |
Cc1cc(=O)n2nc(C(F)(F)F)nc2n1CC(O)COCc1ccccc1F | [C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][=Branch2][N][Ring1][=C][C][C][Branch1][C][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CCC#CCC1C(=O)C2C3C=CC(C3)C2C1CCCCCCCCO[Si](C)(C)C(C)(C)C | [C][C][C][#C][C][C][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][O][C][C][C][C][C][C][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cc(C#N)ccc1NC(C)c1cccc(Br)c1 | [C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
O=CCC1CC[NH+](CCC(F)F)C1 | [O][=C][C][C][C][C][NH1+1][Branch1][Branch2][C][C][C][Branch1][C][F][F][C][Ring1][#Branch2] |
Fc1ccc(Br)c(Oc2ncc(C(F)(F)F)cc2Cl)c1 | [F][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][Branch1][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=C][Ring2][Ring1][Ring1] |
C=CC[NH+]1CCN(N2CCCCC2)CC1 | [C][=C][C][NH1+1][C][C][N][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N] |
Brc1cc(Oc2ccc3c(c2)CCCC3)nc(C2CC2)n1 | [Br][C][=C][C][Branch2][Ring1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Ring2] |
C=CCCC(=C)CC1CCc2ccccc2C1=NOC(=O)C(F)(F)F | [C][=C][C][C][C][=Branch1][C][=C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F] |
CC(CC#N)N(C)C(=O)c1cc([N+](=O)[O-])ccc1NN | [C][C][Branch1][Ring2][C][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][N] |
O=C([O-])c1nnn(Cc2ncno2)c1C1CC[NH2+]CC1 | [O][=C][Branch1][C][O-1][C][N][=N][N][Branch1][=Branch2][C][C][=N][C][=N][O][Ring1][Branch1][C][=Ring1][O][C][C][C][NH2+1][C][C][Ring1][=Branch1] |
CC(C)CNC(=O)C(C)N=C1NS(=O)(=O)c2ccccc21 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] |
NC(=O)c1cnn(C2CC[NH+](Cc3cnc(C4CCC4)nc3)C2)c1 | [N][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][N][C][C][C][NH1+1][Branch2][Ring1][C][C][C][=C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][=C][Ring1][#Branch2][C][Ring1][S][C][=Ring2][Ring1][Branch1] |
CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC([NH+](C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(c4cccnc4)c3)C(=O)OC12CO[Si](C)(C)C(C)(C)C | [C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][Branch2][Ring1][Branch1][O][C][O][C][Branch1][C][C][C][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][#Branch2][O][C][Branch1][C][C][Branch1][Ring1][O][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][O][C][=Branch1][C][=O][O][C][Ring2][Branch1][#Branch1][Ring2][Ring1][Branch1][C][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ccc(OCC(=O)NCc2cn(CC(=O)[O-])nn2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] |
CC(=O)OC1C(C)CC2OC1CCC2=O | [C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][O][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][=O] |
[NH3+]CC1CCCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1 | [NH3+1][C][C][C][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring2][Ring1][C] |
CCNC(NCc1nnc2n1CCCCC2)=[NH+]Cc1ccccc1OCC | [C][C][N][C][Branch1][P][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=NH1+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C] |
N#Cc1cc(F)cc(C[NH2+]Cc2cccc(Br)c2)c1 | [N][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][#C][C][NH2+1][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][P] |
CCOC(=O)C1CC=C(c2cccs2)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][O] |
O=C(Nc1ccc2nc(c3cc(F)ccc3F)[nH]c2c1)c1ccc2nc(C(F)F)[nH]c2c1 | [O][=C][Branch2][Ring1][=N][N][C][=C][C][=C][N][=C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][NH1][C][Ring1][=N][=C][Ring1][P][C][=C][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][NH1][C][Ring1][Branch2][=C][Ring1][N] |
Cc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1F | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Branch1][F] |
CC1CCN(c2ccc(NC(=O)Nc3ccncc3)cc2)CC1 | [C][C][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][C][Ring2][Ring1][=Branch1] |
CC(C)(Sc1c(C#N)cnc2ccccc12)C(=O)[O-] | [C][C][Branch1][C][C][Branch2][Ring1][Ring2][S][C][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=Branch1][C][=O][O-1] |
N#CC1CCCCN1S(=O)(=O)Cc1ccccc1[N+](=O)[O-] | [N][#C][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1] |
COC1=CCC(C(C)C=C(C)C=CC=CC(=O)NC(C(=O)NC=CCC(CC=C(C)Cl)OC(=O)NF)C(C)(C)C)OC1=O | [C][O][C][=C][C][C][Branch2][Branch1][Branch2][C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][C][=C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][Cl][O][C][=Branch1][C][=O][N][F][C][Branch1][C][C][Branch1][C][C][C][O][C][Ring2][Ring2][Branch2][=O] |
Cc1cc(CC(=O)N2CCN(C(=O)c3ccc4c(c3)CCC4)CC2)c(C)[nH]1 | [C][C][=C][C][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][Ring1][P][=C][Branch1][C][C][NH1][Ring2][Ring1][#Branch2] |
CC(=O)N1CC=C(NNc2nc3ccccc3s2)CC1 | [C][C][=Branch1][C][=O][N][C][C][=C][Branch1][S][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][P] |
O=C([O-])c1cnc(c2ccccc2F)nc1NC1CC1 | [O][=C][Branch1][C][O-1][C][=C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring1][=N][N][C][C][C][Ring1][Ring1] |
CCNC(NC(=O)c1ccncc1)=[NH+]Cc1ccccc1 | [C][C][N][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=NH1+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COCc1cccc(C[NH2+]Cc2ccc(Br)c(F)c2)c1 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][C][C][NH2+1][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring1][P] |
Nc1nn2c(c1C(=O)Nc1cnccc1OC1CC[NH2+]CC1)NCC(Cl)C21CCCCCCCCC1 | [N][C][=N][N][C][=Branch2][Ring1][#Branch2][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C][C][C][NH2+1][C][C][Ring1][=Branch1][N][C][C][Branch1][C][Cl][C][Ring2][Ring1][Branch2][C][C][C][C][C][C][C][C][C][Ring1][#Branch2] |
Cc1c(C(=O)[O-])ccnc1Cn1cc2cc(Cl)ccc2n1 | [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][N][=C][Ring1][=Branch2][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] |
Cc1cnc(N)nc1NCC1CCC[NH+]1C | [C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][C][C][C][C][C][NH1+1][Ring1][Branch1][C] |
COCCNC(=O)Nc1ccc2nc(S(=O)(=O)CC(C)C)sc2c1 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][C][S][C][Ring1][N][=C][Ring1][S] |
CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCC(=O)NCc3cccs3)ccc21 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch2] |
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C(N)=[NH2+])C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O | [C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][Branch2][Ring1][#Branch1][O][C][C][C][Branch1][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][O][Ring1][O][C][Branch1][C][C][C][Branch2][Ring1][=Branch2][O][C][O][C][Branch1][C][C][C][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][N][=NH2+1][C][Ring1][N][O][C][Branch1][C][C][Branch1][Ring1][O][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][Branch1][C][O][C][Ring2][Branch1][C][Branch1][C][C][O] |
C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+](CC)CC)C2c2ccccc2F)c(C)c1 | [C][=C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][Branch1][C][O-1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][C][=C][Ring2][Ring1][=C] |
CC[NH2+]Cc1cc(C[NH+]2CCC(N3CCCC3)C2)c(C)o1 | [C][C][NH2+1][C][C][=C][C][Branch2][Ring1][C][C][NH1+1][C][C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=C][Branch1][C][C][O][Ring1][P] |
COCCOCCn1cncc1C[NH3+] | [C][O][C][C][O][C][C][N][C][=N][C][=C][Ring1][Branch1][C][NH3+1] |
CCC(=C(c1ccc(OCCNC(=O)[O-])cc1)c1ccc(OCc2ccccc2)c(F)c1)c1ccccc1 | [C][C][C][=Branch2][Ring2][#C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][C][N][C][=Branch1][C][=O][O-1][C][=C][Ring1][=N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cc(OC2CCN(C(=O)Cn3ncc4c3CSC4)CC2)cc(=O)n1C | [C][C][=C][C][Branch2][Ring1][=C][O][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][N][=C][C][=C][Ring1][Branch1][C][S][C][Ring1][Branch1][C][C][Ring1][P][=C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C] |
CC([NH3+])C(C)C(=O)NCc1ccccc1N1CCOCC1 | [C][C][Branch1][C][NH3+1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
c1ccc(c2nc(c3ccccc3)nc(n3c4ccccc4c4cc(c5cccc6oc7ccc(c8ccc9c(c8)c8cc(c%10ccc%11c(c%10)c%10ccccc%10n%11c%10ccccc%10)ccc8n9c8ccccc8)cc7c65)ccc43)n2)cc1 | [C][=C][C][=C][Branch2][#Branch2][#Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch2][Branch2][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][#Branch1][=Branch2][C][=C][C][=C][C][O][C][=C][C][=C][Branch2][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][N][C][=Ring2][Ring2][#C][Ring2][Branch1][Ring1][=C][C][=C][Ring2][Branch1][=Branch2][Ring2][Branch1][S][=N][Ring2][=Branch1][N][C][=C][Ring2][#Branch1][C] |
COc1ccc(C(=O)N2CCN(C(=O)c3ccn(C)c3)CC2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1][O][C] |
CCCC(C)NS(=O)(=O)c1ncccc1F | [C][C][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][F] |
Cc1ccc(NC(=O)c2nc(N)c3c4ccccc4n(c4ccc(Cl)c(Cl)c4)c3n2)cc1C | [C][C][=C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][P][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#C][C] |
CN(Cc1cc(C2CC2)on1)C(=O)c1cccc(c2ccc(C(N)=O)o2)c1 | [C][N][Branch1][S][C][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][O][Ring1][Branch2][=C][Ring1][=C] |
Fc1ccc(Cl)c(COCCC2CCCC[NH2+]2)c1 | [F][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][C][O][C][C][C][C][C][C][C][NH2+1][Ring1][=Branch1][=C][Ring1][P] |
Cc1c(C(=O)NCc2ccc(N3CCOCC3)cc2)oc2ccc(Br)cc12 | [C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring2][Ring1][#Branch2][Ring1][#Branch1] |
CCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3cc(c4cccs4)nc4ccccc34)nc12 | [C][C][O][C][=C][C][=C][C][S][C][Branch2][Ring2][Branch2][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][=N][C][Ring2][Ring2][C][=Ring2][Ring1][=C] |
Nc1nc(C[NH+]2CCCC2CN2CCCC2)nc2sc3c(c12)CCCC3 | [N][C][=N][C][Branch1][P][C][NH1+1][C][C][C][C][Ring1][Branch1][C][N][C][C][C][C][Ring1][Branch1][=N][C][S][C][=C][Branch1][#Branch1][C][Ring2][Ring1][Branch1][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
NCC([NH2+]C1CC=CC1)c1ccc(F)c(C(F)(F)F)c1 | [N][C][C][Branch1][=Branch2][NH2+1][C][C][C][=C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] |
O=S(=O)(c1ccccc1NCC1(c2cccc(F)c2)CCOCC1)C(F)F | [O][=S][=Branch1][C][=O][Branch2][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N][C][Branch1][C][F][F] |
Cc1cc(C(=O)NCC([NH3+])C2CC2)ccc1n1cncn1 | [C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][Branch1][C][NH3+1][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][#C][N][C][=N][C][=N][Ring1][Branch1] |
CC(O)C1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)NC(=O)CO4)CC12 | [C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1] |
CCCn1ncc(NC(CC)CC)c(Cl)c1=O | [C][C][C][N][N][=C][C][Branch1][=Branch2][N][C][Branch1][Ring1][C][C][C][C][=C][Branch1][C][Cl][C][Ring1][=N][=O] |
O=S(=O)([O-])C(c1ccccc1)(c1ccc(Cl)cc1Cl)c1c(Cl)cc(Cl)c(O)c1O | [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][=Branch2][O] |
CC(=O)C(C)Cc1ccc2c(c1)NC(=O)CO2 | [C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2] |
O=C(Cn1cc(C=C2NC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21)Nc1ccccc1 | [O][=C][Branch2][Ring2][O][C][N][C][=C][Branch2][Ring1][=Branch2][C][=C][N][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1cc(C(F)(F)F)cc(n2c(C)nc(C#Cc3ccnc(Cl)c3)c2C)c1 | [C][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch2][Ring1][O][N][C][Branch1][C][C][=N][C][Branch1][=C][C][#C][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2] |
O=C(NCc1ccccc1)N1CCC2(CC1)OCCc1c2[nH]c2ccccc12 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][C][=C][Ring1][Branch2][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
CC(C)OC(=O)Cc1ccc(N)cn1 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1] |