smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=C][Ring1][N][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C] | 00
|
O=C(C=Cc1ccccc1)OCc1ccccc1 | [O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CN1C(=O)CC[C@H]1c1cccnc1 | [C][N][C][=Branch1][C][=O][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | 00
|
CC12CCC(C[N+](C)(CCC[N+](C)(C)C)C1)C2(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-] | [C][C][C][C][C][Branch2][Ring1][=Branch1][C][N+1][Branch1][C][C][Branch1][N][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][C][Ring1][S][Branch1][C][C][C].[C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
O=C1C(=O)c2ncccc2-c2cccnc21 | [O][=C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#C] | 11
|
Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1 | [N][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | 00
|
Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](C)Cc2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | 00
|
CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][O][C][C][C][C][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=Branch1][C][=O][O] | 00
|
CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl | [C][C][N][Branch1][Ring1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | 00
|
CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1 | [C][C][C][C][C][Branch1][C][F][Branch1][C][F][C@@][Branch1][C][O][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][Ring2][Ring1][Ring2] | 00
|
CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1 | [C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl][C][C][C][C][C][Ring2][Ring1][C] | 00
|
CN1[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O | [C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch2][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][Ring2][Ring1][#Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | 00
|
CCN(CC)CCc1nc(-c2ccccc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)O | [C][C][N][Branch1][Ring1][C][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | 00
|
N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2 | [N][#C][C][=C][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][#Branch1] | 11
|
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] | 00
|
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] | 00
|
Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O | [C][C][=N][C][=C][Branch2][Ring1][Branch1][C][S][S][C][C][=C][N][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][Branch2][C][O][C][Branch1][Ring1][C][O][=C][Ring2][Ring1][=Branch1][O] | 00
|
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O | [C][C][Branch1][C][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O] | 00
|
CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 | [C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=N] | 00
|
C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | [C][C@][Branch1][C][O][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N] | 00
|
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [O][=C][Branch1][C][O][C][C][C][C][C@@H1][S][C][C@@H1][N][C][=Branch1][C][=O][N][C@@H1][Ring1][=Branch1][Ring1][=Branch2] | 00
|
Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O | [C][C][N][=C][NH1][C][=Ring1][Branch1][C][N][C][C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Ring1][=C][=O] | 00
|
OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 | [O][C][C][O][C][C][N][C][C][N][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][C][Ring2][Ring1][Branch1].[O][C][C][O][C][C][N][C][C][N][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][C][Ring2][Ring1][Branch1] | 00
|
CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][N][=C][Ring2][Ring1][#Branch1] | 00
|
COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C | [C][O][C][C][=Branch1][C][=O][O][C@][Branch2][Ring1][#Branch1][C][C][N][Branch1][C][C][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C@@H1][Ring2][Ring1][O][C][Branch1][C][C][C] | 00
|
Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1 | [N][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1].[N][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | 00
|
COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][C][N][C][C][C][Branch1][P][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S] | 00
|
CN1[C@@H]2CCC[C@H]1C[C@@H](NC(=O)c1nn(C)c3ccccc13)C2 | [C][N][C@@H1][C][C][C][C@H1][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Branch1] | 00
|
O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl | [O][=S][=Branch1][C][=O][O][C][C][C][Branch1][Branch1][C][O][Ring1][Branch2][C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][O][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl] | 00
|
CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 | [C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][Branch1][C][C][=C][C@@H1][Ring1][=C][Ring1][#Branch1] | 00
|
CCC1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=C[C@]2(C)OC2C1C | [C][C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Branch1][C][C][O][C][Ring1][Ring2][C][Ring2][Ring2][=Branch1][C] | 11
|
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O | [O][=C][Branch1][P][C][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@@H1][C][C@@][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch1][O] | 00
|
Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O | [C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=N][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=C][Ring1][#Branch1][C][=Ring1][O][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2][S][Branch1][C][N][=Branch1][C][=O][=O] | 11
|
C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 | [C][C][C][C][Branch2][Ring1][Branch1][C][Branch1][#Branch2][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | 00
|
O=c1[nH]c(=O)c2ccccc2o1 | [O][=C][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | 00
|
C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3C=C | [C][=C][C][=C][Branch1][C][C][C][=C][C][NH1][C][Branch2][Branch1][Ring1][C][=C][N][=C][Branch2][Ring1][=N][C][=C][NH1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][C][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2][C][=C][Branch1][C][C][C][=Ring2][Ring1][P][C][=C] | 00
|
Nc1ccc(N=Nc2ccccc2)c(N)n1 | [N][C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][#C] | 11
|
CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N | [C][C][=Branch2][Ring1][N][=C][Branch1][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N] | 00
|
O=C1c2ccccc2C(=O)N1SC1CCCCC1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][S][C][C][C][C][C][C][Ring1][=Branch1] | 00
|
C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1 | [C][C@H1][C][C][C][C@H1][Branch1][C][O][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch1] | 00
|
ClC1=C(Cl)C1(Cl)Cl | [Cl][C][=C][Branch1][C][Cl][C][Ring1][Ring2][Branch1][C][Cl][Cl] | 00
|
O=C(CCN1CC1)OCC(CO)(COC(=O)CCN1CC1)COC(=O)CCN1CC1 | [O][=C][Branch1][Branch2][C][C][N][C][C][Ring1][Ring1][O][C][C][Branch1][Ring1][C][O][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][N][C][C][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][C][N][C][C][Ring1][Ring1] | 00
|
CC(O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O | [C][C][Branch1][C][O][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][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][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][S][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][C][O][N][C][Ring2][=Branch1][Ring1][=O] | 00
|
CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1 | [C][C][Branch1][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][O] | 00
|
CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | [C][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][O][C][=Ring1][=Branch1][C][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][P] | 00
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#C][=O] | 00
|
COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | [C][O][C][=C][Branch1][=C][N][C][C@@H1][C][C][C][N][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][O][=Ring1][=N] | 00
|
CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21 | [C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | 00
|
C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 | [C][C@H1][C][=Branch1][C][=O][O][C@@H1][C][C][N][C][C][=C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C@][Ring2][Ring1][Ring1][Branch1][C][C][O][C@H1][Ring2][Ring1][C][Ring1][#C] | 00
|
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc([O-])c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | [C][O][C@H1][C][=C][O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch1][P][C][=C][Branch1][C][O-1][C][Ring1][Branch2][=C][Ring1][=C][C][Ring2][Ring1][C][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring2][#C][C] | 00
|
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 | [O][=S][=Branch1][C][=O][Branch1][#C][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][N][C][C][Ring1][#Branch1] | 00
|
c1ccc2c(c1)CCNC2 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][C][Ring1][#Branch1] | 00
|
Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCCCNC(=N)N)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1cnc[nH]1 | [C][C][=C][Branch1][C][N][N][=C][Branch2][Ring1][Branch1][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][C@H1][Branch1][C][N][C][Branch1][C][N][=O][N][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=N][N][=C][S][Ring1][S][=C][S][Ring2][Ring1][Branch1][C@@H1][Branch1][C][C][O][C@@H1][Branch2][Ring2][=N][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][N][=O][C@@H1][Ring1][=N][O][C][=C][N][=C][NH1][Ring1][Branch1] | 11
|
COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][=Branch1][C][=O][C][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][N][N][Branch1][C][C][C][C][C@][Ring1][S][Ring1][=N][Ring1][Branch2].[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][=Branch1][C][=O][C][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][N][N][Branch1][C][C][C][C][C@][Ring1][S][Ring1][=N][Ring1][Branch2] | 00
|
CC1(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1 | [C][C][Branch1][C][C][C][C][Branch2][Ring2][#Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][N][Ring2][Ring1][P] | 00
|
CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#C][S][C][Ring2][Ring1][C][Branch1][C][C][C][=C][Ring2][Ring1][=N] | 00
|
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 | [C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 00
|
O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1 | [O][=S][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring1][=N][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | 00
|
Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1 | [C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C] | 00
|
CC1CCCCN1CCCOC(=O)c1ccc(OC2CCCCC2)cc1 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | 00
|
Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1 | [C][C][C][=C][Branch2][Ring2][Branch1][C][C][C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][=C][Ring1][S][C][O][N][=Ring2][Ring1][#Branch2] | 00
|
O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21 | [O][=C][O][C][Branch2][Ring1][P][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N] | 00
|
CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C | [C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Branch1][O][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][C][Ring1][=N][C] | 00
|
CC(C)CCC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][=Branch1][C][=O][C][=C][C][C][C@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C] | 00
|