smiles
stringlengths 2
342
| selfies
stringlengths 6
1.27k
| target
int64 0
1
|
|---|---|---|
CCCCCCCCCCCCCC=O | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=O] | 0 |
N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1 | [N][=C][Branch1][#C][N][N][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0 |
CCCCCCCOC(C)=O | [C][C][C][C][C][C][C][O][C][Branch1][C][C][=O] | 0 |
C[Si](C)=O | [C][Si][Branch1][C][C][=O] | 0 |
CC(C)C(OC(=O)c1ccccc1)C(C)(C)COC(=O)c1ccccc1 | [C][C][Branch1][C][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CCCSc1cc(OC)c(CCN)cc1OC | [C][C][C][S][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring2][C][C][N][C][=C][Ring1][O][O][C] | 1 |
COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][S] | 0 |
O=C([O-])c1ccccc1C(=O)O | [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] | 0 |
CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12 | [C][N][Branch1][C][C][C@@H1][C][Branch1][C][O][=C][Branch1][=C][C][=Branch1][C][=O][N][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C@@][Branch1][C][O][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][=C][C][C@@H1][Ring2][Ring2][Ring1][Ring2][Ring1][Ring2] | 0 |
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] | 0 |
NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
N=C(N)NCCC[C@H](N)C(=O)O | [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O] | 0 |
O=C1C=CC(=O)N1 | [O][=C][C][=C][C][=Branch1][C][=O][N][Ring1][=Branch1] | 0 |
CCCCCCOC(=O)C(C)C | [C][C][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C] | 0 |
NNC(=S)NN | [N][N][C][=Branch1][C][=S][N][N] | 0 |
COC(=O)c1cc(Cl)ccc1OC | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C] | 0 |
O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F | [O][=C][Branch1][#Branch2][N][O][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F] | 0 |
CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)O | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][F][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O] | 0 |
CC(C)CC(=O)O | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][O] | 0 |
COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O | [C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][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][Ring1][S][=O] | 0 |
CC[N+]1(C)CCCC1.F[B-](F)(F)F | [C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1].[F][B-1][Branch1][C][F][Branch1][C][F][F] | 0 |
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1] | 0 |
CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O | [C][C][Branch1][C][C][C][Branch1][C][C][N][=C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][N][C][Ring2][Ring1][Ring1][=O] | 0 |
O=[Se]=O | [O][=Se][=O] | 1 |
CC(C)(Cl)[N+](=O)[O-] | [C][C][Branch1][C][C][Branch1][C][Cl][N+1][=Branch1][C][=O][O-1] | 0 |
Brc1ccccc1 | [Br][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | 0 |
C/C(=N\O)c1ccc(OCC(=O)N2CCCCC2)cc1 | [C][/C][=Branch1][Ring1][=N][\O][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] | 0 |
CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1 | [C][C][C][C][C][N][Branch1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | 0 |
NCCc1ccc(O)c(O)c1 | [N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] | 0 |
CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | [C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][C][=C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P] | 0 |
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 | [C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C@H1][Ring1][=C][S][C][Ring2][Ring1][Branch1] | 0 |
CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][C][O][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | 0 |
Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=N][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2] | 0 |
Oc1ccccc1Cl | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | 0 |
O=C(c1ccc(O)cc1)c1ccc(Cl)cc1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0 |
CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C | [C][C][O][P][=Branch1][C][=S][Branch1][#Branch1][N][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 0 |
CCCCCCCCN(C)C | [C][C][C][C][C][C][C][C][N][Branch1][C][C][C] | 0 |
CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]1OC(=O)[C@@H]2OC(C)=O | [C][C][=Branch1][C][=O][O][C@@H1][C][=Branch1][C][=O][O][C@@H1][C@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][O][C][Branch1][C][C][=O] | 0 |
Cc1cc(Cl)ccc1N | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N] | 0 |
O=c1sc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21 | [O][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | 0 |
CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 | [C][N][C][C][C@H1][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | 0 |
CC(CO)(CO)CO | [C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O] | 0 |
O=C1OC(=O)c2cc([N+](=O)[O-])ccc21 | [O][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring1][=N] | 0 |
CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl | [C][C][C][S][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl] | 0 |
O=c1[nH]oc2c1CCNC2 | [O][=C][NH1][O][C][=C][Ring1][Branch1][C][C][N][C][Ring1][=Branch1] | 0 |
Cc1cccc[n+]1[O-] | [C][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O-1] | 0 |
CCN(CC)C(C)C(=O)c1ccccc1 | [C][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CC(C)[C@H]1CC[C@H](C)C[C@@H]1O | [C][C][Branch1][C][C][C@H1][C][C][C@H1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][O] | 0 |
CC(C)(C)c1ccc(OCC2CO2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O] | 0 |
C=C(C)C(=O)OC(C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 0 |
Cc1cc(C)c(O)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2] | 0 |
O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1 | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | 0 |
CC(C)CCON=O | [C][C][Branch1][C][C][C][C][O][N][=O] | 0 |
CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][Ring1][P] | 1 |
C=CCc1ccc(OC(=O)Cc2ccccc2)c(OC)c1 | [C][=C][C][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | 0 |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 | [C][O][/N][=C][Branch2][Ring2][=Branch2][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1].[C][O][/N][=C][Branch2][Ring2][=Branch2][\C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1] | 0 |
COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl | [C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Cl] | 0 |
O=C(OC1CN2CCC1CC2)c1ccccc1 | [O][=C][Branch1][=C][O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][O][C][=Branch1][C][=O][C][Branch1][C][O][=C][Ring1][#Branch1][O] | 0 |
O=CN1CCOCC1 | [O][=C][N][C][C][O][C][C][Ring1][=Branch1] | 0 |
O=Cc1ccc(Cl)cc1 | [O][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0 |
Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2 | [Cl][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][O][Ring1][#C] | 0 |
O=P(Cl)(Oc1ccccc1)Oc1ccccc1 | [O][=P][Branch1][C][Cl][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
COc1ccc(COC(C)=O)cc1 | [C][O][C][=C][C][=C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][=C][Ring1][O] | 0 |
Nc1ccccc1C(=O)OCC=Cc1ccccc1 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
NCC(O)c1cccc(O)c1 | [N][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | 0 |
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-] | [C][C][=Branch1][C][=O][O][C@H1][C][C@@][Branch1][C][C][C@@H1][Branch2][Ring1][P][C][C@@H1][Branch1][C][O][C@H1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C@@][Ring1][=N][Ring2][Ring1][Ring1][C][/C][Ring2][Ring1][#Branch1][=C][Branch1][=Branch2][\C][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][O-1] | 0 |
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1 | [O][=C][Branch1][=C][C][N][C][=C][N][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
Clc1cccc(Cl)c1N=C1NCCN1 | [Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][N][C][C][N][Ring1][Branch1] | 0 |
Cc1ccsc1/C=C/C1=NCCCN1C | [C][C][C][=C][S][C][=Ring1][Branch1][/C][=C][/C][=N][C][C][C][N][Ring1][=Branch1][C] | 0 |
Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1 | [Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][=C][C][C][N][C][C][Ring1][=Branch1] | 0 |
O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I | [O][=C][Branch1][=Branch2][N][C][C][Branch1][C][O][C][O][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][O][=C][Ring2][Ring1][Branch2][I] | 0 |
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | 0 |
Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1 | [O][C][=C][C][=C][C][Branch2][#Branch1][Branch1][C][=C][N][=C][Branch2][=Branch1][=Branch2][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][C][=C][C][Branch1][Ring2][NH1][Ring1][Branch1][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=N][C][=Branch2][Ring1][=Branch2][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring2][Branch2][NH1][Ring1][Branch1][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring2][N][=C][Ring2][Branch1][Ring1] | 0 |
O=C(O)c1cccc(C(=O)O)c1 | [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2] | 0 |
CCN1CCCC1=O | [C][C][N][C][C][C][C][Ring1][Branch1][=O] | 0 |
C=C(C)C1CC=C(C)C(OC(C)=O)C1 | [C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring1][O] | 0 |
CCC(C)C(N)C(=O)O | [C][C][C][Branch1][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O] | 0 |
Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 | [C][C][C][Branch1][=C][C][=Branch1][C][=O][N][N][C][C][C][C][C][Ring1][=Branch1][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0 |
CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C][C] | 0 |
C=CC(=O)OCC(C)O | [C][=C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O] | 0 |
C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O | [C][=C][C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][C][=O] | 0 |
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O | [C][O][C@@H1][C@@H1][Branch2][Ring2][=C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@@H1][Branch1][C][C][O][Ring1][#Branch2][C][=C][C][=C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Ring2][Branch1][Branch2][O] | 0 |
O=C(O)C1CCCN1 | [O][=C][Branch1][C][O][C][C][C][C][N][Ring1][Branch1] | 0 |
COc1ccc(CCO)cc1 | [C][O][C][=C][C][=C][Branch1][Ring2][C][C][O][C][=C][Ring1][=Branch2] | 0 |
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C | [C][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C] | 0 |
CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C | [C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][C][C][C][Ring1][Branch1][Branch1][C][C][C] | 0 |
CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC | [C][O][Si][Branch2][Ring1][Ring1][C][C][C][N][C][C][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C][Branch1][Ring1][O][C][O][C] | 0 |
CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | [C][C][C][N][C][C@H1][Branch1][Ring2][C][S][C][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring1][Ring1] | 0 |
CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C | [C][C][Branch1][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Branch1][C][C][C] | 0 |
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] | 1 |
COC1CCC=CO1 | [C][O][C][C][C][C][=C][O][Ring1][=Branch1] | 0 |
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)OCC)c1ccnc2ccc(OC)cc12 | [C][=C][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C@H1][Branch1][=Branch2][O][C][=Branch1][C][=O][O][C][C][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2] | 0 |
CC/C=C/CCO | [C][C][/C][=C][/C][C][O] | 0 |
CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1 | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
Cc1cc(Cl)ccc1O | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O] | 0 |
C=CCOC(=O)CC(C)C | [C][=C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C] | 0 |
O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 | [O][=C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2] | 0 |
O=P([O-])(O)OP(=O)([O-])O | [O][=P][Branch1][C][O-1][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O] | 0 |
Subsets and Splits