smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O | [C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring1][P][O][C][Branch1][C][C][=O] | 00
|
CCOc1c(N2CCOCC2)cnn(C)c1=O | [C][C][O][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=N][N][Branch1][C][C][C][Ring1][=N][=O] | 00
|
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1 | [C][O][C][=C][C][=C][Branch2][#Branch1][Branch2][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][N+1][Ring1][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][N+1][Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][#C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Branch1][#C][O][C].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
c1cc(C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)ccc1OCC1CO1 | [C][=C][C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][=C][C][=C][Ring2][Ring1][=N][O][C][C][C][O][Ring1][Ring1] | 00
|
CC1=CCCC(C)(C)C12CCC(C)O2 | [C][C][=C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][C][Branch1][C][C][O][Ring1][=Branch1] | 00
|
C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1 | [C][=C][Branch1][C][C][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C@][Ring1][Branch2][Branch1][C][C][C][Ring1][=N] | 00
|
C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1 | [C][=C][Branch1][C][C][C@@H1][C][C][C][=C][C][C][C@@H1][Branch1][C][C][C@][Ring1][#Branch1][Branch1][C][C][C][Ring1][N] | 00
|
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1 | [O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][C][C][Ring1][Ring1] | 11
|
Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 | [C][N][C][=C][Branch2][Branch1][Ring2][C][=C][Branch2][Ring2][Branch1][C][=C][N][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring2][Ring1][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][=Branch1] | 00
|
C1=CCCC=CCCC=CCC1 | [C][=C][C][C][C][=C][C][C][C][=C][C][C][Ring1][N] | 00
|
c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1 | [C][=C][C][=C][S][C][Branch2][Ring1][Branch1][S][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | 00
|
C=CCN1CCc2nc(N)sc2CC1 | [C][=C][C][N][C][C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][C][Ring1][O] | 00
|
COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5 | [C][O][C][=C][C][=C][C@H1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@@][Ring1][N][Branch1][#Branch1][C][C][N][Ring1][=C][C][C@H1][Ring2][Ring1][Ring2][O][Ring1][=Branch2] | 00
|
O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O | [O][=C][NH1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][N][Branch1][#Branch2][C][P][=Branch1][C][=O][Branch1][C][O][O][C][Ring2][Ring1][=Branch2][=O] | 00
|
CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21 | [C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=C] | 00
|
CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21 | [C][C][Branch2][Ring1][N][C][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1][Ring2][Ring1][#C] | 00
|
c1cc2c(c(N3CCNCC3)c1)OCCO2 | [C][=C][C][=C][Branch1][#C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][N][O][C][C][O][Ring1][=C] | 00
|
CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O | [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][O] | 00
|
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][O][C@@H1][Ring1][Ring1][C][C@@][Branch1][C][C][C@@H1][Branch1][#C][C][C][C@@][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C@H1][Ring2][Ring1][#Branch2][Ring1][S] | 00
|
C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O | [C][C][N][C][C][N][Ring1][=Branch1].[C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][C][C][C@H1][Ring1][#C][C@@H1][Ring2][Ring1][Ring1][C][C][C][Ring2][Ring1][=Branch1][=O] | 00
|
C=C(C)C(=O)OCCOC1CC2CC1C1C=CCC21 | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][C][C][C][Ring1][Branch1][C][C][=C][C][C][Ring1][Branch2][Ring1][Branch1] | 00
|
O=C1c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21 | [O][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@H1][Branch2][Ring1][Ring2][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][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][Ring2][Ring1][=N] | 00
|
CC(=O)N[C@H]1[C@@H](OC2C(C(=O)[O-])O[C@@H](OC3[C@H]4CO[C@H](O4)[C@H](NS(=O)(=O)[O-])[C@H]3O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2CC(C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4OC(C(=O)[O-])=C[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1C | [C][C][=Branch1][C][=O][N][C@H1][C@@H1][Branch2][Branch1][Ring2][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C@@H1][Branch2][Ring1][N][O][C][C@H1][C][O][C@H1][Branch1][Ring2][O][Ring1][Branch1][C@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@H1][Ring1][=N][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][#C][O][C@@H1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch2][Branch1][#Branch1][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][N][C][Branch1][C][C][=O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch2][O][C@@H1][Ring2][=Branch1][=N][C] | 00
|
CC(C)Cn1cnc2c(N)nc3ccccc3c21 | [C][C][Branch1][C][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][Ring1][=C] | 00
|
CC#CCC(C)[C@H](O)/C=C/C1[C@H](O)C[C@@H]2C/C(=C\CCCC(=O)O)C[C@H]12 | [C][C][#C][C][C][Branch1][C][C][C@H1][Branch1][C][O][/C][=C][/C][C@H1][Branch1][C][O][C][C@@H1][C][/C][=Branch1][#Branch2][=C][\C][C][C][C][=Branch1][C][=O][O][C][C@H1][Ring1][S][Ring1][N] | 00
|
O=[PH]1Oc2ccccc2-c2ccccc21 | [O][=PH1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | 00
|
O=C1CCCCCCCCCCC(=O)OCCO1 | [O][=C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][O][Ring1][P] | 00
|
O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | [O][=C][C][Branch1][C][O][=C][Branch2][Ring1][=Branch1][C@H1][C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2] | 11
|
c1cc(-c2ccncc2)ccn1 | [C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=N][Ring1][N] | 00
|
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1 | [O][=C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][N][Ring2][Ring1][C] | 00
|
COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][C@@H1][N][C][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] | 00
|
O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1 | [O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | 00
|
CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1 | [C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
O=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cc(S(=O)(=O)O)c2cccnc2c1O | [O][=C][Branch2][=Branch1][N][N][C][=C][C][=C][Branch2][Branch1][Branch1][/C][=C][/C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=C][O][C][=C][Ring2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring2][Branch2][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=C][O] | 00
|
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H]([NH2+]C)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.O=C([O-])c1ccccc1 | [C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][Branch2][C][C][=C][Branch1][C][C][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Ring1][NH2+1][C][C@H1][Branch1][C][C][O][Ring1][O][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch1][C@@H1][Branch1][C][C][C][=C][C][=C][C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][S][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][=Branch2].[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1 | [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O] | 00
|
CC1(C)[C@H](/C=C2\CCSC2=O)[C@@H]1C(=O)OCc1coc(Cc2ccccc2)c1 | [C][C][Branch1][C][C][C@H1][Branch1][#Branch2][/C][=C][\C][C][S][C][Ring1][Branch1][=O][C@@H1][Ring1][O][C][=Branch1][C][=O][O][C][C][=C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N] | 00
|
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1 | [C][O][/N][=C][Branch2][Ring2][=C][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][#C][C][N+1][=C][C][=C][Branch1][C][N][N][Ring1][=Branch1][C][C][O][C][S][C@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1] | 00
|
C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 | [C][C@@H1][Branch2][Ring1][#Branch1][N][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 00
|
O=c1cc(O)c(Cl)c[nH]1 | [O][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][NH1][Ring1][Branch2] | 00
|
C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1 | [C][#C][C][O][S][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | 00
|
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1].[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | 00
|
O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch1][O][/N][=C][/C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1] | 00
|
CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1 | [C][N][C][C][C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][Branch1] | 00
|
COc1nccnc1NS(=O)(=O)c1ccc(N)cc1 | [C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | 00
|
O=C1c2ccccc2CN2C(=O)c3ccccc3CN12 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring2][Ring1][Ring1][Ring1][O] | 00
|
C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1 | [C][C@H1][C][C][C@@H1][C@@H1][Branch1][C][C][C@H1][C@H1][Branch2][#Branch1][=C][C][C@H1][C@@H1][C][C][=C][C][C][Branch2][Branch1][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][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@H1][Ring2][Ring1][Branch1][O][C@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C][C][C@][Ring2][Ring2][#Branch1][Branch1][C][C][C@H1][Ring2][Ring2][N][C][C][C@][Ring2][Branch1][Ring1][Ring2][Ring2][S][C][N][Ring2][Branch1][Branch2][C][Ring2][Branch1][N] | 00
|
O=C1C=CC(=O)N1 | [O][=C][C][=C][C][=Branch1][C][=O][N][Ring1][=Branch1] | 00
|
CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1 | [C][C][N+1][Branch2][Ring1][=C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring2][Ring1][=Branch2] | 00
|
CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1 | [C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][=N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][O][Ring1][#Branch1][=C][Ring1][P] | 00
|
CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1 | [C][N][Branch1][Ring2][C][C][O][C][C][Branch1][C][O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C].[O][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | 00
|
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][C][C][=C][N][Branch1][C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][Ring1][#C] | 00
|
COc1cc(/C=C/c2ccccc2)oc(=O)c1 | [C][O][C][C][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=Ring1][#C] | 00
|
CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-] | [C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O-1] | 00
|
CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1 | [C][C][C@@][Branch2][Ring1][#C][C@@H1][O][C@@H1][Branch2][Ring1][Ring2][C@H1][O][C@@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Branch1][C][C][C][C@@H1][Ring1][#Branch2][C][C][C@@H1][Ring1][S][C][C][C][C@H1][Branch2][Branch1][C][C@][Branch1][C][C][C][C][C@][Branch2][Ring2][Ring2][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][C][C][C@@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O-1][O][Ring2][Ring1][C][O][Ring2][Ring1][#Branch1][O][Ring2][Ring2][=N] | 00
|
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1 | [C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1] | 00
|
Cc1cc(=O)[nH]o1 | [C][C][=C][C][=Branch1][C][=O][NH1][O][Ring1][=Branch1] | 00
|
c1ccc2c(c1)ccc1c3ccccc3ccc21 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring1][#Branch2] | 00
|
C[C@@H]1C(=O)N=C2Nc3cccc(Cl)c3CN21 | [C][C@@H1][C][=Branch1][C][=O][N][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][Ring1][O][Ring1][#C] | 00
|
CCCN1CCC[C@@H](c2cccc(O)c2)C1 | [C][C][C][N][C][C][C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][=N] | 00
|
O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O].[O][C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][C][O][C][N][C][C][C][C][C][C][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][O][O] | 00
|
CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][C][O][C][Branch1][C][C][=O] | 00
|
NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring2][Ring1][C][=Branch1][C][=O][=O] | 00
|
O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 | [O][=C][C@H1][Branch2][Ring1][C][C][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 00
|
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][N][Ring1][=N][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][O] | 00
|
CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][#Branch2][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring2][Branch2][C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][Branch2][Ring2][Branch2][C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][=Branch1][S][O] | 00
|
CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1 | [C][C][C][Branch1][C][C][Branch1][Ring1][C][C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][C][O][N][=Ring2][Ring1][C] | 00
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C | [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C][C@H1][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch2][Branch1][C][C][C] | 00
|
CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1 | [C][N][C][C][C][Branch2][Ring2][C][N][C][=N][C][=C][N][=C][N][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][=N][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch2] | 11
|
COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch2][Branch1][=N][C][Branch2][Ring2][P][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][C][Ring2][Ring2][S] | 00
|
Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 | [N][C][=N][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Branch1][C][N][=N][Ring1][#C] | 00
|
CNc1c2c(nn1C)CCCC2 | [C][N][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][=Branch2] | 00
|
c1ccc(CNCCNCc2ccccc2)cc1 | [C][=C][C][=C][Branch1][#C][C][N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | 00
|
C1COC1 | [C][C][O][C][Ring1][Ring2] | 00
|
O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | 00
|
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1 | [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][C][=C][C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1] | 00
|
CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 | [C][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 00
|
COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C] | 00
|
Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][S][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][#Branch1] | 00
|
CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | [C][C][Branch1][C][C][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@H1][C][O][C@][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P] | 00
|
CC1=CC(=O)CC(C)(C)C1=O | [C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=O] | 00
|
NC1=NC(=O)C(c2ccccc2)O1 | [N][C][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N] | 00
|
Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 | [F][C][=C][C][=C][Branch2][Ring1][#Branch2][C@@H1][C][C][N][C][C@H1][Ring1][=Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | 00
|
CC1=CCC(=C(C)C)CC1 | [C][C][=C][C][C][=Branch1][=Branch1][=C][Branch1][C][C][C][C][C][Ring1][=Branch2] | 00
|
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN | [C][O][/N][=C][\C][N][Branch2][Ring1][P][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][#Branch1][C][N] | 00
|
Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 | [Cl][C][=C][C][=C][Branch2][Ring1][O][C][O][/N][=C][Branch1][=Branch2][\C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch2] | 00
|
O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31 | [O][=C][C][=C][C][=C][C@@H1][C][C@@][Ring1][=Branch1][Branch1][Ring2][O][Ring1][=Branch2][C@H1][C][C][C][C][N][Ring1][#Branch2][Ring1][=Branch1] | 00
|
CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1 | [C][N][C][C][C][C][Branch2][Ring1][#C][N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O][C][C][Ring2][Ring1][#Branch2] | 00
|
COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ncccc2OCC(F)(F)F)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][O] | 00
|
O=C(O)c1ccc(OCCn2ccnc2)cc1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][O][O][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][=C] | 00
|
c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1 | [C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | 00
|
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1 | [C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring1][#C][=C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][C@@H1][Ring1][S][Ring1][N][C][Ring2][Ring1][=Branch2] | 00
|
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N | [C][N][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring2][N][C][=O][=C][N][Ring1][Branch2][C][=C][N][Ring1][P][C][C][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=N][N] | 00
|
CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | [C][N][C][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1] | 00
|
Cc1coc2c1CCC(C)C2 | [C][C][=C][O][C][=C][Ring1][Branch1][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | 00
|
COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][C][N][C@][Ring1][=Branch2][C][S][C@@H1][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][=C][C][=Branch2][Branch1][C][=C][Ring1][O][C@H1][Branch1][Branch2][C][O][C][Ring2][Ring1][Ring1][=O][N][C@@H1][Ring2][Ring1][Ring1][C@H1][C][=C][Branch1][#C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][C][C@@H1][Branch1][Branch1][C@@H1][Ring1][S][O][N][Ring1][S][C][O][C][O][Ring2][Ring1][=C] | 11
|
O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I | [O][=C][Branch2][Ring2][#Branch2][C][C][O][C][C][O][C][C][O][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I] | 00
|
CC1NCCOC1c1ccccc1 | [C][C][N][C][C][O][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
O=C(O)CCC(=O)O.c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1 | [O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O].[C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=N][C][C][N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | 00
|
O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1 | [O][C@@H1][Branch2][Ring2][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch2][C@H1][C][C][C][C][N][Ring1][=Branch1] | 00
|