drug stringlengths 16 106 | solution listlengths 6 6 |
|---|---|
O=C(C[C@H]1C=CCC1)Nc1ccc2c(c1)Cc1ccccc1-2 | [
0,
0,
0,
0,
0,
1
] |
CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 | [
0,
1,
0,
0,
0,
0
] |
Cc1cc(C)cc(NS(=O)(=O)c2ccc(N3CCOC3=O)cc2)c1 | [
0,
1,
0,
0,
0,
0
] |
COc1cccc([C@@H](C)[NH2+]CCOc2ncccc2Cl)c1 | [
0,
0,
0,
0,
0,
0
] |
Cc1ccccc1-c1ccccc1C | [
0,
0,
0,
0,
0,
1
] |
C/C=C(\C)[C@@H]1C(C)=C[C@H]2[C@@H](O)CC[C@H](C)[C@H]2[C@@H]1/C=C/C=C/C(=O)[O-] | [
0,
0,
0,
1,
0,
0
] |
C=C(C)C1=C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C | [
0,
0,
0,
1,
0,
0
] |
N#Cc1ccc(NC(=O)NCCc2nc3ccccc3s2)cc1 | [
0,
0,
1,
0,
0,
0
] |
C[C@H](Nc1ccc2c(c1)Cc1ccccc1-2)[C@@H](C)C(=O)[O-] | [
0,
0,
0,
0,
0,
1
] |
O=S(=O)(c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2)N1CCOCC1 | [
0,
1,
0,
0,
0,
0
] |
Cc1cc2c(cc1O)NC(=O)C[C@@H]2c1ccc(-c2ccccc2C#N)o1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(OCc2nc3ccccc3c(=O)[nH]2)cc1F | [
0,
0,
1,
0,
0,
0
] |
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 | [
0,
1,
0,
0,
0,
0
] |
O=C(Nc1nc[nH]n1)c1cccnc1Nc1cccc(F)c1 | [
0,
0,
0,
0,
0,
0
] |
O=S(=O)(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCOCC1 | [
0,
1,
0,
0,
0,
0
] |
CC(C)N(CCO)c1ccc(C#N)c(N)c1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cccc(-n2c(C)nnc2SC[C@H](O)COc2ccc(C#N)cc2)c1 | [
0,
0,
1,
0,
0,
0
] |
CC[NH+]1CCC(Oc2ccc(-c3ccc(C#N)cc3)cc2)CC1 | [
0,
0,
1,
0,
0,
1
] |
Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 | [
0,
1,
0,
0,
0,
0
] |
COc1ccc(NS(=O)(=O)c2ccc(NC(=S)N3CCC4(CC3)OCCO4)cc2)cc1 | [
0,
1,
0,
0,
0,
0
] |
CC[C@H]1CCCCN1S(=O)(=O)c1ccc(N2CCOC2=O)cc1 | [
0,
1,
0,
0,
0,
0
] |
CCc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)CC1 | [
0,
1,
0,
0,
0,
0
] |
O=C1CC(=O)Nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2N1 | [
0,
1,
0,
0,
0,
0
] |
ClC(Cl)(Cl)[C@@]1(C2CC2)CO1 | [
0,
0,
0,
0,
1,
0
] |
CC(C)(C(=O)Oc1ccc2c(c1)OCCO2)c1cccc(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Oc1ccc(-c2ccccc2)cc1 | [
0,
0,
0,
0,
0,
1
] |
N#Cc1ccccc1COc1cccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c1 | [
0,
0,
1,
0,
0,
0
] |
CCCC(C)(C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | [
0,
1,
0,
0,
0,
0
] |
O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1-c1ccccc1 | [
0,
0,
0,
0,
0,
1
] |
CC[C@@H](C)N(CC)c1cccc(F)c1C#N | [
0,
0,
1,
0,
0,
0
] |
COc1cc(CC(=O)OCc2ccccc2C#N)ccc1C | [
0,
0,
1,
0,
0,
0
] |
COc1cccc(CN2CCc3nnc(CCc4ccccc4)n3CC2)c1 | [
0,
0,
0,
0,
0,
0
] |
CCNS(=O)(=O)[C@@H]1CCN(c2ccc(C#N)cc2C(F)(F)F)C1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccccc1N/C=C/C(=O)c1ccc(Br)cc1 | [
0,
0,
1,
0,
0,
0
] |
O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc2c(c1)-c1ccccc1C2 | [
0,
0,
0,
0,
0,
1
] |
CSc1cc2c(cc1N)C(=O)c1ccccc1-2 | [
0,
0,
0,
0,
0,
1
] |
O=C(NCc1nccc2ccccc12)c1ccc[nH]c1=O | [
0,
0,
0,
0,
0,
0
] |
CC1(C)CN(CC(=O)[O-])c2ccc(S(=O)(=O)N3CCCCC3)cc21 | [
0,
1,
0,
0,
0,
0
] |
C[C@H]1OCC[C@@H]1C(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)N(C)[C@@H]1CCc2ccccc21 | [
0,
1,
0,
0,
0,
0
] |
Cc1cc(S(N)(=O)=O)ccc1NC(=O)N1CCOCC1 | [
0,
1,
0,
0,
0,
0
] |
C[C@@H](O)c1ccc(-c2ccc(N(C)C)cc2)cc1 | [
0,
0,
0,
0,
0,
1
] |
CCC1(c2nc3cc(C#N)ccc3n2C)CCCC1 | [
0,
0,
1,
0,
0,
0
] |
Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)c1 | [
0,
1,
0,
0,
0,
0
] |
N#Cc1cccc(COc2c(Cl)cccc2Cl)c1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1cccc(Cn2c(=O)oc3ccccc32)c1 | [
0,
0,
1,
0,
0,
0
] |
COc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)CC2=O)cc1 | [
0,
1,
0,
0,
0,
0
] |
NS(=O)(=O)c1ccc(N/N=C(\c2ccccc2)c2ccncc2)cc1 | [
0,
1,
0,
0,
0,
0
] |
CCN(Cc1ccc(C#N)cc1F)C(=O)C([NH3+])(CC)CC | [
0,
0,
1,
0,
0,
0
] |
O=[N+]([O-])c1cccc(OS(=O)(=O)c2ccc(F)cc2Cl)c1 | [
1,
0,
0,
0,
0,
0
] |
CSc1nnc2c(n1)O[C@@H](c1ccc(C#N)cc1)N(C(C)=O)c1ccc(F)cc1-2 | [
0,
0,
1,
0,
0,
0
] |
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1 | [
0,
1,
0,
0,
0,
0
] |
CCOC(=O)C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1 | [
0,
1,
0,
0,
0,
0
] |
Cc1ccc(S(=O)(=O)OC2CN(C(C)(C)C)C2)cc1 | [
1,
0,
0,
0,
0,
0
] |
Cc1c(CCC(=O)Nc2cccc(-c3ccc4c(c3)CCO4)c2)cnn1C | [
0,
0,
0,
0,
0,
1
] |
N#Cc1cccc(NNC(=O)Nc2cnn(CCN3CCOCC3)c2)c1 | [
0,
0,
1,
0,
0,
0
] |
COc1cc(NC(=O)[C@@H]2CCCN(C(=O)C3=CC4=CC=N[C@H]4C=C3)C2)cc(OC)c1 | [
0,
0,
0,
1,
0,
0
] |
c1ccc2c(c1)Cc1cc(-c3nccn3Cc3nnc4n3CCC4)ccc1-2 | [
0,
0,
0,
0,
0,
1
] |
C[C@@H](C(=O)Nc1ccccc1C#N)n1nc(-n2cccn2)ccc1=O | [
0,
0,
1,
0,
0,
0
] |
COc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | [
0,
1,
0,
0,
0,
0
] |
C[C@@H]1CCCN1c1ccc(C#N)c(N)c1 | [
0,
0,
1,
0,
0,
0
] |
CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 | [
0,
1,
0,
0,
0,
0
] |
C[C@@H](CO)[NH2+]Cc1ccc(-c2ccccc2)cc1 | [
0,
0,
0,
0,
0,
1
] |
C[C@@H](NC(=O)N1CCC([NH+]2CCCC2)CC1)c1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(CN2CCC[NH+](CC(=O)Nc3nccs3)CC2)cc1 | [
0,
0,
1,
0,
0,
0
] |
CC(=O)Nc1cccc(C(=O)Nc2ccc(Oc3ccccc3C#N)cc2)c1 | [
0,
0,
1,
0,
0,
0
] |
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)/C(=C/c1ccccc1)c1ccccc1 | [
0,
1,
0,
0,
0,
0
] |
N#Cc1ccccc1OCC(=O)N[C@@H]1C[C@@H]2CCCc3cccc1c32 | [
0,
0,
1,
0,
0,
0
] |
Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 | [
0,
1,
0,
0,
0,
0
] |
O=C(/C=C/c1ccccc1)Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 | [
0,
1,
0,
0,
0,
0
] |
N#Cc1ccc(C[NH+]2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)cc1 | [
0,
0,
1,
0,
0,
0
] |
CC(C)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2F)cc1 | [
0,
1,
0,
0,
0,
0
] |
O=C(COc1ccccc1-c1ccccc1)NNC(=O)c1cc2ccccn2c1 | [
0,
0,
0,
0,
0,
1
] |
O=C(Cc1ccc(-c2ccccc2)cc1)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 | [
0,
0,
0,
0,
0,
1
] |
N#C/C(=C\c1ccc(-c2ccccc2C#N)o1)c1nnc2n1CCCCC2 | [
0,
0,
1,
0,
0,
0
] |
CCOc1ccc(C(=O)N(CC)c2ccc(C#N)c(Cl)c2)cc1 | [
0,
0,
1,
0,
0,
0
] |
Nc1ccc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc1 | [
0,
0,
0,
0,
0,
1
] |
C[C@@H]1CCCN(C(=O)Nc2cc(C#N)ccc2OC(F)F)C1 | [
0,
0,
1,
0,
0,
0
] |
O=C(Nc1ccc(-c2ccccc2)cc1)C(=O)N1CC[C@H]([NH+]2CCCC2)C1 | [
0,
0,
0,
0,
0,
1
] |
Cc1nonc1CN(C)C(=O)[C@@H]1CC12CCN(C(=O)c1cccc(-c3ccccc3F)c1)CC2 | [
0,
0,
0,
0,
0,
1
] |
COc1ccc(Cl)c([N-]S(=O)(=O)c2ccccc2C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cc(CNc2ccc(C#N)c(Cl)c2)ccc1Br | [
0,
0,
1,
0,
0,
0
] |
C[C@H]1CCCN(c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2[N+](=O)[O-])C1 | [
0,
0,
0,
0,
0,
0
] |
N#Cc1ccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 | [
0,
0,
1,
0,
0,
0
] |
CC1(C)CCC[NH+]1C[C@@H](O)COc1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
CCOC(=O)C1=C(C)N(CCc2cccs2)C(=O)N[C@H]1c1cccc(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
COC(=O)c1c(N[C@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)sc2c1CCC2 | [
0,
0,
0,
0,
1,
0
] |
COc1cc(OC)cc(-c2ccc(C(C)=O)cc2)c1 | [
0,
0,
0,
0,
0,
1
] |
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2cc(Cl)ccc2c1=O | [
0,
1,
0,
0,
0,
0
] |
COc1ccccc1[C@@H]1C[C@@H]1C(=O)Nc1ccccc1C#N | [
0,
0,
1,
0,
0,
0
] |
CCOCCCNC(=O)N[C@@H]1CCC[C@@H](CC)C1 | [
0,
0,
0,
0,
0,
0
] |
O=S(=O)([O-])c1cccc(/N=N\c2ccc3c(O)cccc3c2O)c1 | [
1,
0,
0,
0,
0,
0
] |
Cc1cc(C)cc(C[C@@H](C)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 | [
0,
1,
0,
0,
0,
0
] |
NC(=S)c1c(F)cccc1Nc1ccc(S(N)(=O)=O)cc1 | [
0,
1,
0,
0,
0,
0
] |
C[C@H](NC(=O)c1cncc(Br)c1)c1ccc(-c2ccccc2)cc1 | [
0,
0,
0,
0,
0,
1
] |
C[C@H](CNC(=O)C(=O)Nc1ccc(C#N)c(Cl)c1)Oc1ccccc1 | [
0,
0,
1,
0,
0,
0
] |
Cc1ccc(Nc2cccc(F)c2C#N)cc1C(=O)[O-] | [
0,
0,
1,
0,
0,
0
] |
CCn1c2ccccc2c2cc(NC(=O)CN3C(=O)COc4ccccc43)ccc21 | [
0,
0,
0,
0,
0,
1
] |
CC(=O)Nc1ccc(C)c(N[C@H](C)c2ccc(C#N)cc2)c1 | [
0,
0,
1,
0,
0,
0
] |
COc1cccc(NC(=O)[C@H]2CCCN(C(=O)C3=CC4=CC=N[C@@H]4C=C3)C2)c1 | [
0,
0,
0,
1,
0,
0
] |
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