smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
Nc1nnc(-c2ccc([N+](=O)[O-])o2)o1 | [N][C][=N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][O][Ring1][=N] | 00
|
O=[N+]([O-])c1ccc(-c2nnc(O)o2)o1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][O][C][=N][N][=C][Branch1][C][O][O][Ring1][=Branch1][O][Ring1][O] | 00
|
Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O | [C][C][N][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][=N][S][C][=Ring2][Ring1][C][C][=Branch1][C][=O][O] | 00
|
O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1 | [O][=C][Branch1][C][O][C][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N] | 00
|
Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+] | [N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S].[Ag+1] | 00
|
COCCOc1cccc(S(=O)(=O)[N-]c2ncccn2)c1 | [C][O][C][C][O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S] | 00
|
COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OP(=O)(O)O | [C][O][C][=C][C][Branch2][Branch1][#Branch2][C@@H1][C][=C][C][=C][Branch2][Ring2][N][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch1][O][C@@H1][O][C@@H1][C][O][C@@H1][Branch1][C][C][O][C@H1][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Ring1][N][O][C][C][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][Ring2][Ring1][N][O][C][O][Ring2][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O] | 11
|
COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O | [C][O][C][=C][C][Branch2][Branch1][#Branch2][C@@H1][C][=C][C][=C][Branch2][Ring2][N][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch1][O][C@@H1][O][C@@H1][C][O][C@@H1][Branch1][C][C][O][C@H1][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Ring1][N][O][C][C][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][Ring2][Ring1][N][O][C][O][Ring2][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch1][O] | 11
|
CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C | [C][C][Branch1][C][C][=C][C@@H1][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][Ring2][Ring1][Ring1][Branch1][C][C][C] | 00
|
CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C | [C][C][Branch1][C][C][=C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][Ring2][Ring1][Ring1][Branch1][C][C][C] | 00
|
Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | [C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | 00
|
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | [C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 00
|
CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O] | 00
|
O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O | [O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O] | 00
|
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F | [N][#C][C][=N][N][Branch2][Ring1][#Branch1][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Cl][C][Branch1][C][N][=C][Ring2][Ring1][C][S][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F] | 00
|
Cc1cc(N)n(-c2ccccc2)n1 | [C][C][C][=C][Branch1][C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N] | 00
|
CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1 | [C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1] | 00
|
CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1 | [C][N][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1] | 00
|
ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl | [Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl] | 00
|
C1=CCC=C1 | [C][=C][C][C][=C][Ring1][Branch1] | 00
|
COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring1][P] | 00
|
[O-][N+](=Nc1ccccc1)c1ccccc1 | [O-1][N+1][=Branch1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
c1ccc(C(O[C@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1 | [C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][=C][O][C@H1][C][C][C][N][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C] | 00
|
c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1 | [C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][=C][O][C@@H1][C][C][C][N][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C] | 00
|
CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][Branch1][C][C][C][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | 00
|
CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1 | [C][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2] | 00
|
COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1][O][C] | 00
|
COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C] | 00
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O | [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][N][C@H1][Ring2][Ring1][S][C][=Branch1][C][=O][O] | 00
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-] | [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C@H1][Ring2][Ring1][N][C][=Branch1][C][=O][O-1] | 00
|
O=C1CCCCCO1 | [O][=C][C][C][C][C][C][O][Ring1][#Branch1] | 00
|
CCCCC1CCCCC(=O)O1 | [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Ring1][Branch2] | 00
|
CC1CCCCC1NC(=O)Nc1ccccc1 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] | 00
|
CNCCC=C1c2ccccc2CCc2ccccc21 | [C][N][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | 00
|
CN(C)CCC=C1c2ccccc2CCc2ccccc21 | [C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | 00
|
C1CCC(NC2CCCCC2)CC1 | [C][C][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N] | 00
|
CN(C1CCCCC1)C1CCCCC1 | [C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | 00
|
Cc1ccc2c(n1)Oc1ccc(C(C)C(=O)OCC(=O)N(C)C)cc1C2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][P][C][Ring2][Ring1][=Branch1] | 00
|
CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2 | [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O] | 00
|
Cc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1CCC3C | [C][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][C][Ring1][#Branch2][=C][Ring1][#C][C][C][C][Ring1][=Branch1][C] | 00
|
CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 | [C][C][C][C][C][=C][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][P][C][Ring1][#C][=Ring1][#Branch2] | 00
|
CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12 | [C][C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | 00
|
O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1 | [O][=C][C][N][C][C][O][C][Ring1][Branch1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1] | 00
|
O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | [O][=C][Branch2][Ring1][C][N][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O] | 00
|
O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 | [O][=C][Branch2][Ring1][C][N][N][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 00
|
CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O | [C][C][Branch1][C][C][C][C@H1][Branch2][Branch2][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][Branch1][C][N][=O] | 00
|
CC(C)CC(NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O | [C][C][Branch1][C][C][C][C][Branch2][#Branch1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O] | 00
|
Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][C] | 00
|
Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1 | [C][C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][Branch1][C][C][C][=Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 00
|
O=C1c2c(O)cccc2Cc2cccc(O)c21 | [O][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][Ring1][S] | 00
|
O=C1c2ccccc2Cc2ccccc21 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | 00
|
CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1] | 00
|
CC(=O)OC1(c2ccccc2)CCN(CCc2ccccc2)CC1 | [C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | 00
|
CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][/C][=Branch1][=C][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][=N][C][=N][Ring1][Branch1] | 00
|
Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl | [Cl][/C][=Branch1][=Branch2][=C][\N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | 00
|
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N | [N][C][=Branch1][C][=O][C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Ring1][=C][N] | 00
|
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O | [N][C][=Branch1][C][=O][C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Ring1][=C][O] | 00
|
CC(C)NCC(O)COc1ccccc1-n1cccc1 | [C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1] | 00
|
Cc1cc(CC(=O)O)c(C)n1-c1ccc(Cl)cc1 | [C][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Branch1][C][C][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 00
|
O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1 | [O][=C][Branch1][C][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C] | 00
|
O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][Ring1][Ring1] | 00
|
CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 | [C][C][N][C][C][C][C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | 00
|
CN1CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 | [C][N][C][C][C][C][Branch2][Ring1][N][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][Ring2][Ring1][#Branch1] | 00
|
C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1 | [C][/C][=C][Branch1][P][C][=Branch1][Ring1][=C][/C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 11
|
C/C=C(C(=C/C)/c1ccc(OC(C)=O)cc1)\c1ccc(OC(C)=O)cc1 | [C][/C][=C][Branch2][Ring1][=Branch1][C][=Branch1][Ring1][=C][/C][/C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][\C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | 00
|
CCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2 | [C][C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][P][Ring1][#Branch2] | 00
|
Cc1ccc(C(C)C)cc2c(C)ccc1-2 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1] | 00
|
CCOC(=O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(-c4cccc(CC(=O)OCC)c4)c3)ccc2O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][#Branch2][=Branch1][C][=C][C][Branch2][=Branch1][P][C][C][C][C][C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][O][C@H1][O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][N][=C][Ring2][Ring2][#Branch2][=C][C][=C][Ring2][Branch1][=Branch1][O][C@H1][O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=O][=C][Ring2][#Branch1][Ring2] | 00
|
O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1 | [O][=C][Branch1][C][O][C][C][=C][C][=C][C][Branch2][#Branch1][=Branch2][C][=C][C][Branch2][Branch1][=Branch2][C][C][C][C][C][C][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][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][=C][Ring2][Ring1][N][=C][C][=C][Ring2][Ring2][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][O][=C][Ring2][Branch1][#Branch2] | 00
|
O=C(N[C@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1 | [O][=C][Branch2][Ring2][Ring2][N][C@H1][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][Ring1][Branch1][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | 00
|
O=C(N[C@@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1 | [O][=C][Branch2][Ring2][Ring2][N][C@@H1][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][Ring1][Branch1][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | 00
|
S=C(Nc1ccccc1)Nc1ccccc1 | [S][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | 00
|
Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 | [N][C][N][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][N][=Ring1][#C] | 00
|
Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | [N][C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=O][N][=Ring1][S] | 11
|
C1CSCCS1 | [C][C][S][C][C][S][Ring1][=Branch1] | 00
|
CC1(O)CSC(C)(O)CS1 | [C][C][Branch1][C][O][C][S][C][Branch1][C][C][Branch1][C][O][C][S][Ring1][=Branch2] | 00
|
CCCC(C)(COC(N)=O)COC(=O)NC1CC1 | [C][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | 00
|
CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)[O-] | [C][C][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][N][/C][=Branch1][P][=C][\C][C][C][C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1] | 00
|
C/C(=N\Cc1ccccc1)c1ccccc1O | [C][/C][=Branch1][O][=N][\C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | 00
|
Oc1ccccc1C=NCc1ccccc1 | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-] | [N][C][=Branch1][C][=O][O][C][C@@H1][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][/C][=Branch1][=Branch2][=N][\O][C][C][=Branch1][C][=O][O-1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | [C][C@H1][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=Branch1][#C][=N][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O] | 00
|
c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1] | 11
|
Cc1cccc2c1cc1ccc3cccc4ccc2c1c34 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1] | 11
|
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O | [C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O] | 00
|
Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2 | [Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][C] | 00
|
CN1C(=O)CC(C)(c2ccccc2)C1=O | [C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | 00
|
CN1C(=O)CC(c2ccccc2)C1=O | [C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O] | 00
|
O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 00
|
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-] | [C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][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
|
Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-] | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][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
|
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC | [C][#C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C][C][=C][/C][=Branch1][Ring1][=N][/O][C][C][C@@H1][Ring1][Branch2][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][#Branch1][C][C] | 11
|
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC | [C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][/C][=Branch1][Ring1][=N][/O][C][C][C@@H1][Ring1][Branch2][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C][C] | 00
|
CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1 | [C][N][Branch1][C][C][C][=C][C][=C][N][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Ring1][=Branch2][=S+1][C][Ring1][=N][=C][Ring1][P] | 11
|
Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N | [C][C][=C][C][=N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][S+1][=C][Ring1][=N][C][=C][Ring1][P][N] | 11
|
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C | [C][C][=N][O][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring1][S][C] | 00
|
CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1 | [C][C][=Branch1][C][=O][N][Branch1][N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | 00
|
Subsets and Splits