drug stringlengths 16 106 | solution listlengths 6 6 |
|---|---|
CC1=CC(=O)O[C@]1(O)c1ccc(-c2ccc(F)cc2F)cc1 | [
0,
0,
0,
0,
0,
1
] |
C[C@H]1CCCC[NH+]1Cc1ccc(CNC(=O)CCc2ccc(C#N)cc2)cc1 | [
0,
0,
1,
0,
0,
0
] |
CNC(=O)[C@H](C)CN(C)c1ccc2cc(C#N)ccc2n1 | [
0,
0,
1,
0,
0,
0
] |
O=C(Nc1ccc2ccccc2n1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 | [
0,
1,
0,
0,
0,
0
] |
c1ccc(-c2ccc(Cc3nn4c(-c5cccnc5)nnc4s3)cc2)cc1 | [
0,
0,
0,
0,
0,
1
] |
O=C(CCCC1=CN=C2C=CC=C[C@H]12)N1CCN(C(=O)[C@@H]2C=CC=C3N=CC=C32)CC1 | [
0,
0,
0,
1,
0,
0
] |
CCOc1cc(C#N)cc([N+](=O)[O-])c1[O-] | [
0,
0,
1,
0,
0,
0
] |
N#Cc1cccc(CNC(=O)Nc2ccccc2N2CCCC2=O)c1 | [
0,
0,
1,
0,
0,
0
] |
CC(C)NC(=O)C1CCN(c2ccc(C#N)cc2C(F)(F)F)CC1 | [
0,
0,
1,
0,
0,
0
] |
C[C@H](N[C@H](C)C[C@@H]1CCCC[NH2+]1)c1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
CCC(=O)Nc1ccc(C)c(NC(=O)C(=O)NCc2cccc(C#N)c2)c1 | [
0,
0,
1,
0,
0,
0
] |
C[C@H](Cc1ccc(O)cc1)NC(=O)Nc1ccc(F)c(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CC3)cc2)cc1 | [
0,
1,
0,
0,
0,
0
] |
O=C(NCCC1=c2ccccc2=[NH+]C1)[C@@H]1NC(C2=C[C@@H]3N=CC=C3C=C2)=NO1 | [
0,
0,
0,
1,
0,
0
] |
N#Cc1ccc(-c2ccc(OCC(=O)N3N=CC[C@]3(O)C(F)(F)F)cc2)cc1 | [
0,
0,
1,
0,
0,
1
] |
CN(Cc1nc2ccccc2[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 | [
0,
1,
0,
0,
0,
0
] |
C[C@@H](NC(=O)NCc1ccnc(OC2CCCC2)c1)c1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cc(C)c(/N=C2/CCCN2Cc2ccccc2)c(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 | [
0,
1,
0,
0,
0,
0
] |
COC(=O)C(C)(C)[C@H]1CCCN(C(=O)N[C@H](C)c2cccc(C#N)c2)C1 | [
0,
0,
1,
0,
0,
0
] |
COc1ccc(NC(=S)N[C@H](NC(=O)N2CCOCC2)C(Cl)(Cl)Cl)cc1 | [
0,
0,
0,
0,
1,
0
] |
COc1cc(S(=O)(=O)Nc2ccc(C)c([N+](=O)[O-])c2)ccc1NC(C)=O | [
0,
1,
0,
0,
0,
0
] |
Cc1ccc(C#N)cc1S(=O)(=O)N1CCC(=O)Nc2ccccc21 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H](NC(N)=O)c3ccccc3Cl)CC2)cc1 | [
0,
0,
1,
0,
0,
0
] |
C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)N3CCCCCC3)cc2)C1 | [
0,
1,
0,
0,
0,
0
] |
O=C([O-])[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | [
0,
0,
0,
0,
0,
1
] |
N#Cc1ccc(F)c(CNC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])c1 | [
0,
0,
1,
0,
0,
0
] |
COc1cccc(C#N)c1OCc1ccccc1I | [
0,
0,
1,
0,
0,
0
] |
Cc1ccc(C[NH2+][C@H](C)c2cccc(C#N)c2)cc1 | [
0,
0,
1,
0,
0,
0
] |
C=CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1C(F)(F)F | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccccc1N[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1Cl | [
0,
0,
1,
0,
0,
0
] |
CCCS(=O)(=O)N1CCC(COCc2ccc(C#N)cc2)CC1 | [
0,
0,
1,
0,
0,
0
] |
CC(C)CNc1ccc(S(N)(=O)=O)c(N)c1 | [
0,
1,
0,
0,
0,
0
] |
C[C@H](NC(=O)NCC(C)(C)[NH2+][C@H](C)c1ccccc1)c1cccc(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
CC1CC[NH+]([C@H](C)CNC(=O)N(Cc2ccc(C#N)cc2)C(C)C)CC1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cccc(C(C)C)c1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O | [
0,
0,
1,
0,
0,
0
] |
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(-c2ccccc2)cc1 | [
0,
0,
0,
0,
0,
1
] |
Cc1cc(Cl)c([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1cccc(/C=C/C(=O)Nc2nc(CC(N)=O)cs2)c1 | [
0,
0,
1,
0,
0,
0
] |
C[NH+](C)[C@@H](CNC(=O)Nc1cc(C#N)ccc1Cl)Cc1ccccc1 | [
0,
0,
1,
0,
0,
0
] |
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]([O-])[C@@H]([NH2+][C@@H](C)c3ccccc3)[C@H]3CO[C@@H]2O3)cc1 | [
1,
0,
0,
0,
0,
0
] |
CC(C)CN(c1cc(Cl)ccc1C#N)C1CCCC1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(CN2CCCN(c3cccc(NC(=O)Cc4cccs4)c3)C2=O)cc1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cc(NC(=O)c2cccc(C#N)c2)ccn1 | [
0,
0,
1,
0,
0,
0
] |
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(C#N)c(Cl)c2)cc1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(N(C(=O)c2cn(-c3ccccc3)nn2)C2CC2)cc1 | [
0,
0,
1,
0,
0,
0
] |
CCCO[C@@H]1CCCN(c2ccc(S(N)(=O)=O)c(N)c2)C1 | [
0,
1,
0,
0,
0,
0
] |
Cc1cc(C#N)ccc1Oc1ccc2nnnn2n1 | [
0,
0,
1,
0,
0,
0
] |
CCN(CC)S(=O)(=O)c1ccc(NCc2cc(C#N)ccc2F)cc1 | [
0,
1,
1,
0,
0,
0
] |
NC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCN(Cc1ccccc1)C2 | [
0,
0,
0,
0,
0,
1
] |
COc1cccc(N2CCN(C(=O)c3ccccc3-c3ccccc3)CC2)c1 | [
0,
0,
0,
0,
0,
1
] |
Cc1cccc([C@H](CNC(=O)Nc2ccc(C#N)cc2)N2CCOCC2)c1 | [
0,
0,
1,
0,
0,
0
] |
C[C@H]1OCC[C@@H]1C(=O)N(C)c1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
N#C/C(=C/c1cccc(OCc2ccccc2C#N)c1)c1ccc(F)cn1 | [
0,
0,
1,
0,
0,
0
] |
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1 | [
0,
1,
0,
0,
0,
0
] |
Cc1ccc(C#N)cc1NC(=O)N[C@H](C)c1ccc(Cl)s1 | [
0,
0,
1,
0,
0,
0
] |
C[NH+](CCn1c(=O)oc2cccnc21)Cc1cccc(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
CCc1cccc(S(=O)(=O)Oc2cccc(NC(C)=O)c2)c1 | [
1,
0,
0,
0,
0,
0
] |
C#CC[C@@](C)(OC(N)=O)C(Cl)(Cl)Cl | [
0,
0,
0,
0,
1,
0
] |
N#Cc1cccc(CSc2nnc(C3CC3)n2Cc2ccccc2)c1 | [
0,
0,
1,
0,
0,
0
] |
C[C@H](Oc1ccccc1C#N)C(=O)N[C@H](C)c1c(F)cccc1Cl | [
0,
0,
1,
0,
0,
0
] |
CC[C@@H](C)CN(CC)c1cc(Cl)ccc1C#N | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(OC(F)F)c(NC(=O)COc2ccccc2F)c1 | [
0,
0,
1,
0,
0,
0
] |
CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccc(Cl)cc3)ccc21 | [
0,
1,
0,
0,
0,
0
] |
Cc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1I | [
0,
1,
0,
0,
0,
0
] |
CN1C[C@@H](C(=O)Nc2ccccc2-c2cc(F)c(F)c(F)c2)CC1=O | [
0,
0,
0,
0,
0,
1
] |
C[C@H](CCO)N(Cc1ccccc1)Cc1ccc(C#N)cc1F | [
0,
0,
1,
0,
0,
0
] |
CS(=O)(=O)NC1CCN(c2ccc3cc(C#N)ccc3n2)CC1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cccc(C)c1OC1CCN(C(=O)NNC(=O)c2ccc(C#N)cc2)CC1 | [
0,
0,
1,
0,
0,
0
] |
O=C(NCc1ccccn1)[C@H]1NC(C2=CC3=CC=N[C@H]3C=C2)=NO1 | [
0,
0,
0,
1,
0,
0
] |
C[C@@H](Oc1ccc(C#N)cc1)C(=O)NNc1cc(C#N)cc(Cl)n1 | [
0,
0,
1,
0,
0,
0
] |
COC(=O)c1ccc(C(=O)Nc2cc(C#N)ccc2OC(F)F)cc1 | [
0,
0,
1,
0,
0,
0
] |
COC(=O)Cn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(C(=O)OC)ccc21 | [
0,
0,
1,
0,
0,
0
] |
Cc1ccc(S(=O)(=O)OC[C@H]2CCC[NH+]2Cc2ccccc2)cc1 | [
1,
0,
0,
0,
0,
0
] |
C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)[NH+](C)C[C@@H]1COc2ccccc2O1 | [
0,
0,
0,
0,
0,
1
] |
CC(=O)N1c2ccc(S(=O)(=O)Nc3cnn(Cc4ccccc4)c3)cc2C[C@H]1C | [
0,
1,
0,
0,
0,
0
] |
O=C(CCC1CCCC1)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 | [
0,
1,
0,
0,
0,
0
] |
C#C[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CNS(=O)(=O)c1ccc(NC(C)=O)cc1 | [
0,
1,
0,
0,
0,
0
] |
O=C(NCc1ccco1)c1ccc2oc3ccccc3c2c1 | [
0,
0,
0,
0,
0,
1
] |
Cc1noc(C)c1CCC(=O)Nc1ccc2c(c1)oc1ccccc12 | [
0,
0,
0,
0,
0,
1
] |
C[C@H](NC(=S)NNC(=O)/C=C/c1cccc(C#N)c1)C1CC1 | [
0,
0,
1,
0,
0,
0
] |
C[C@@H](OCC1CC1)C(=O)Nc1cc(C#N)ccc1Cl | [
0,
0,
1,
0,
0,
0
] |
Cc1nc2cc(NS(=O)(=O)c3cccc(C#N)c3)ccc2o1 | [
0,
0,
1,
0,
0,
0
] |
C[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)C[C@@H]1C | [
0,
0,
1,
0,
0,
0
] |
CCOc1ccc(OCC)c([C@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c1 | [
0,
0,
0,
0,
0,
0
] |
N#Cc1cccc(C(=O)N2CCC[C@H]2c2cccs2)c1 | [
0,
0,
1,
0,
0,
0
] |
O=c1cc(CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc2sccn12 | [
0,
1,
0,
0,
0,
0
] |
N#Cc1ccccc1NC(=O)[C@H]1C[C@@H]1[N+](=O)[O-] | [
0,
0,
1,
0,
0,
0
] |
O=S(=O)(Oc1cccnc1Cl)c1ccc(Cl)cc1 | [
1,
0,
0,
0,
0,
0
] |
N#Cc1ccccc1Sc1ccccc1C(=O)N[C@@H](CO)c1ccco1 | [
0,
0,
1,
0,
0,
0
] |
CCC(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 | [
0,
1,
0,
0,
0,
0
] |
CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C#N | [
0,
0,
1,
0,
0,
0
] |
CCOC(=O)N[C@@H]1CCC[NH+](CCC(=O)Nc2cccc(C#N)c2)C1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1cccc(CNC(=O)CCOc2ccc(C=O)cc2)c1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(N2CCC[C@@H]2c2cccnc2)c([N+](=O)[O-])c1 | [
0,
0,
1,
0,
0,
0
] |
C[C@@H](C(=O)NCCN1CCOCC1)c1ccc(-c2ccccc2)c(F)c1 | [
0,
0,
0,
0,
0,
1
] |
CCN(C(=O)COc1ccccc1OC)[C@H](C)c1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(OCC(=O)NNC(=O)Cc2cn3ccccc3n2)cc1 | [
0,
0,
1,
0,
0,
0
] |
Cc1ccccc1C(=O)NCc1cccc(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
O=C1c2ccccc2-c2c1cccc2C(=O)N(CCO)CCO | [
0,
0,
0,
0,
0,
1
] |
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