drug stringlengths 16 106 | solution listlengths 6 6 |
|---|---|
CSC(C)(C)CNC(=O)C(=O)Nc1ccc(C#N)c(Cl)c1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccccc3C#N)nc2s1 | [
0,
0,
1,
0,
0,
0
] |
CCSc1cncc(N2CCC(Oc3cccc(C#N)c3)CC2)n1 | [
0,
0,
1,
0,
0,
0
] |
C[C@]1(CNS(=O)(=O)c2ccc(N)cc2F)CCCO1 | [
0,
1,
0,
0,
0,
0
] |
N#Cc1ccc(NC(=O)N2CCO[C@@H](CO)C2)cc1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(C(=O)N2CCCS/C2=N\c2cccc(C(F)(F)F)c2)cc1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cc2ccc3ccccc3c2cc1C[NH+](C)C | [
0,
0,
0,
0,
0,
1
] |
Cc1cccc(NC(=O)CN(C)C(=O)COc2ccc(C#N)cc2)c1C | [
0,
0,
1,
0,
0,
0
] |
N#Cc1cc([N+](=O)[O-])ccc1N[C@@H]1CCCC[C@@H]1O | [
0,
0,
1,
0,
0,
0
] |
CCN(Cc1ccc(OC)c(OC)c1)C(=O)NCc1cc(C#N)ccc1F | [
0,
0,
1,
0,
0,
0
] |
N#Cc1cc(CN2CCOC[C@@H]2C(N)=O)ccc1F | [
0,
0,
1,
0,
0,
0
] |
CN(C)S(=O)(=O)c1ccc(NC(=O)C(C)(C)C)cc1 | [
0,
1,
0,
0,
0,
0
] |
COc1ccc(N(C)c2ccc(S(N)(=O)=O)c(N)c2)cc1 | [
0,
1,
0,
0,
0,
0
] |
NS(=O)(=O)c1ccc(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)cc1 | [
0,
1,
0,
0,
0,
0
] |
C[C@H]([NH2+][C@H](C)C(=O)Nc1cccc(C#N)c1)c1ccc2c(c1)OCO2 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(Cl)cc1NCc1ccc([N+](=O)[O-])c(F)c1 | [
0,
0,
1,
0,
0,
0
] |
CCS(=O)(=O)NCCCNC(=O)Nc1ccc2c(c1)oc1ccccc12 | [
0,
0,
0,
0,
0,
1
] |
Cc1cccc(NCc2ccc(C#N)cc2F)c1 | [
0,
0,
1,
0,
0,
0
] |
CCc1sc(C(=O)N(c2ccc(C#N)cc2)C2CC2)cc1C | [
0,
0,
1,
0,
0,
0
] |
C[NH+](C)[C@H]1CC[C@@H](NC(=O)COc2ccccc2C#N)C1 | [
0,
0,
1,
0,
0,
0
] |
CCCCN(CC(N)=O)S(=O)(=O)c1cccc(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cccc(C)c1OCCC(=O)N[C@@H](C)c1cccc(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
CC[C@H](NC(=O)NNC(=O)COc1ccc(C#N)cc1)c1cccc(Cl)c1 | [
0,
0,
1,
0,
0,
0
] |
COC(=O)C1(NC(=O)COc2ccc3oc4ccccc4c3c2)CCCCC1 | [
0,
0,
0,
0,
0,
1
] |
CCOCCN(C)c1ccc(S(N)(=O)=O)cc1C(F)(F)F | [
0,
1,
0,
0,
0,
0
] |
CC(C)[NH+](CC(=O)NC(=O)Nc1ccc(C#N)cc1)Cc1cccnc1 | [
0,
0,
1,
0,
0,
0
] |
C=C(C)[C@H]1CC=C(C)C[C@]1(Cc1ccoc1)S(=O)(=O)c1ccccc1 | [
0,
0,
0,
1,
0,
0
] |
Cc1occc1C(=O)Nc1cccc(-c2ccc3c(c2)CCO3)c1 | [
0,
0,
0,
0,
0,
1
] |
COc1c(Br)cc(Cl)cc1S(=O)(=O)Oc1cc(F)ccc1[N+](=O)[O-] | [
1,
0,
0,
0,
0,
0
] |
CC1(C)C[NH+]=C(N2CCN(C/C=C/c3ccc(C#N)cc3)CC2)S1 | [
0,
0,
1,
0,
0,
0
] |
Cc1ccc(N[C@H](C)C(=O)Nc2ccccc2C#N)c(C)c1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cc(C)n(C[C@H](C)CNC(=O)c2ccc(C#N)cc2)n1 | [
0,
0,
1,
0,
0,
0
] |
NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)cc1 | [
0,
1,
0,
0,
0,
0
] |
C=CCn1c(S[C@H](C)C(=O)N2CCC(C)CC2)nnc1-c1ccc(Cl)cc1 | [
0,
0,
0,
0,
0,
0
] |
CO[C@@H]1CCCC[C@H]1NC(=O)Nc1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CC[C@H](O)C2)c([N+](=O)[O-])c1 | [
0,
1,
0,
0,
0,
0
] |
N#Cc1ccccc1Oc1ccc(NC(=O)C(=O)NCc2ccccc2F)cc1 | [
0,
0,
1,
0,
0,
0
] |
C[C@H](NC(=O)c1ccc2c(c1)NC(=O)CS2)c1cccc(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
CC1=NN(C(N)=S)C(=O)[C@H]1/N=N\c1ccc(S(N)(=O)=O)cc1 | [
0,
1,
0,
0,
0,
0
] |
CCOc1cc(/C=C(\C#N)c2nc(-c3ccc(C#N)cc3)cs2)ccc1O | [
0,
0,
1,
0,
0,
0
] |
CNS(=O)(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1 | [
0,
1,
0,
0,
0,
0
] |
Cc1ccnc2nc(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)nn12 | [
0,
0,
1,
0,
0,
0
] |
C[C@@H](NC(=O)C(=O)Nc1ccc2c(c1)CCC(=O)N2)c1cccc(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
CCCC[C@H]1NC(=O)N(CCOc2ccc(C#N)cc2)C1=O | [
0,
0,
1,
0,
0,
0
] |
COC(=O)[C@@H](c1cccc(C#N)c1)N1CCN(Cc2nc(C)no2)CC1 | [
0,
0,
1,
0,
0,
0
] |
COc1c(NC(=O)Nc2ccc3c(c2)oc2ccccc23)c(C)nn1C | [
0,
0,
0,
0,
0,
1
] |
COc1ccc(CC(=O)N2CCC[C@@](Cc3ccccc3-c3ccccc3)(C(N)=O)C2)cc1 | [
0,
0,
0,
0,
0,
1
] |
CCn1cc(S(=O)(=O)N2CCCCC[C@@H]2c2cc(-c3ccc(F)cc3)no2)cn1 | [
0,
0,
0,
0,
0,
0
] |
NS(=O)(=O)c1ccc(NC(=O)Cc2csc(Nc3ccccc3)n2)cc1 | [
0,
1,
0,
0,
0,
0
] |
CN(CC(=O)N1CCOCC1)C(=O)C(C)(C)c1cccc(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
C[C@@H](Cc1ccc(O)cc1)NC(=O)Nc1cc(C#N)ccc1OC(F)F | [
0,
0,
1,
0,
0,
0
] |
O=C1CCCc2cc(S(=O)(=O)N3CCN(c4ccc(N5CCOCC5)nn4)CC3)ccc2N1 | [
0,
1,
0,
0,
0,
0
] |
Cc1cc(C)c(OC(=O)c2cccc(C#N)c2)c([N+](=O)[O-])c1 | [
0,
0,
1,
0,
0,
0
] |
O[C@H]1C[NH+](Cc2ccc3c(c2)Cc2ccccc2-3)C[C@@H]1N1CCOCC1 | [
0,
0,
0,
0,
0,
1
] |
C[C@H](NC/C=C/c1ccc(C#N)cc1)c1ccc(S(C)(=O)=O)c(F)c1 | [
0,
0,
1,
0,
0,
0
] |
Cc1ccc2c(c1)[N+](C)(C)c1cc(C)ccc1-2 | [
0,
0,
0,
0,
0,
1
] |
Nc1cc(C(=O)[O-])cc(-c2cccc(C(=O)[O-])c2)c1 | [
0,
0,
0,
0,
0,
1
] |
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(F)cc1Cl | [
0,
0,
1,
0,
0,
0
] |
Cc1ccccc1OS(=O)(=O)c1cc(F)c(F)cc1F | [
1,
0,
0,
0,
0,
0
] |
C=CCOc1ccc2ccccc2c1C#N | [
0,
0,
1,
0,
0,
0
] |
CC[C@H](C)[NH+](C)C[C@H](O)c1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
C[C@H](Oc1cccc(C#N)c1)C(=O)Nc1cccc(Cl)c1Cl | [
0,
0,
1,
0,
0,
0
] |
O=C(N[C@@H](N1CCOCC1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | [
0,
0,
0,
0,
1,
0
] |
COc1ccc(C#N)cc1CO/N=C/c1c(Cl)nc2ccccn12 | [
0,
0,
1,
0,
0,
0
] |
O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 | [
0,
1,
0,
0,
0,
0
] |
CCNc1cc(C)c(S(=O)(=O)N(C)CC)cc1[N+](=O)[O-] | [
0,
1,
0,
0,
0,
0
] |
Cc1cccc(OC[C@H](C)NC(=O)C(=O)Nc2cccc(C#N)c2)c1 | [
0,
0,
1,
0,
0,
0
] |
CCOC(=O)[C@@]1(C#N)C(N)=C(C#N)C2=C(CC[C@@H](C)C2)[C@@H]1c1ccccc1 | [
0,
0,
0,
1,
0,
0
] |
Cc1nc(C(F)(F)F)ccc1C(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 | [
0,
1,
0,
0,
0,
0
] |
C[NH+](C[C@@H](O)COc1ccc(C#N)cc1)[C@@H]1CCC[C@@H]1S(C)(=O)=O | [
0,
0,
1,
0,
0,
0
] |
Cc1cscc1CNc1ccc(C#N)c(C(F)(F)F)c1 | [
0,
0,
1,
0,
0,
0
] |
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CCC[C@@H](C(F)(F)F)C1 | [
0,
1,
0,
0,
0,
0
] |
Cc1cc(N)cc(C)c1S(=O)(=O)NCC1CC1 | [
0,
1,
0,
0,
0,
0
] |
Cc1ccc(-c2n[nH]cc2C[NH2+][C@H]2CCCN(c3ccc(C#N)cc3F)C2)o1 | [
0,
0,
1,
0,
0,
0
] |
CO[C@H]1CCCN(C(=O)N[C@H](C)c2cccc(C#N)c2)C1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(CNC(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1 | [
0,
0,
1,
0,
0,
0
] |
CC(C)(Oc1ccc(Cl)cc1)C(=O)Oc1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
COc1ccc(N2C[C@@H](C(=O)N(C)c3cccc(C#N)c3)CC2=O)cc1 | [
0,
0,
1,
0,
0,
0
] |
Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(=O)C1CC1 | [
0,
1,
0,
0,
0,
0
] |
C[C@@H](NC(=O)C(=O)Nc1ccc(C#N)cc1)c1ccc2c(c1)CCCC2 | [
0,
0,
1,
0,
0,
0
] |
COc1ccc([C@@H](NC(=O)N(Cc2ccc(C#N)cc2)C(C)C)C2CC2)cc1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(NC(=O)C(=O)NCc2cn3ccsc3n2)cc1Cl | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(C(=O)NCC(=O)Nc2cnn(-c3ccccc3F)c2)cc1 | [
0,
0,
1,
0,
0,
0
] |
C[C@H](O)CCC(=O)Nc1ccc(C#N)cc1Br | [
0,
0,
1,
0,
0,
0
] |
C[C@@H](NC(=O)N[C@H]1CCC[C@@H]1C(N)=O)c1ccc(-c2ccccc2)cc1 | [
0,
0,
0,
0,
0,
1
] |
Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@](C)(O)c1ccc(-c2ccccc2)cc1 | [
0,
0,
0,
0,
0,
1
] |
CC[NH+]1CC[C@H](N(C)CC(=O)Nc2cccc(C#N)c2)[C@H](C)C1 | [
0,
0,
1,
0,
0,
0
] |
CCCCCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1 | [
0,
1,
0,
0,
0,
0
] |
C[C@H]([NH3+])c1nc2cc(C(F)(F)F)ccc2n1C | [
0,
0,
0,
0,
0,
0
] |
C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(CCc4ccc(F)cc4)C3)cc2)C1 | [
0,
1,
0,
0,
0,
0
] |
CC(C)C[C@@H](C)OCCC(=O)N(C)c1cccc(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(COC(=O)CCc2nc(-c3ncccn3)no2)cc1 | [
0,
0,
1,
0,
0,
0
] |
Cc1nsnc1CSCC(=O)Nc1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
CCOc1ccc(S(=O)(=O)Oc2ccc(F)cc2Cl)cc1OCC | [
1,
0,
0,
0,
0,
0
] |
C=C1C(=O)O[C@@H]2/C=C(/C)C[C@H]3C=C(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)C(=O)O3 | [
0,
0,
0,
1,
0,
0
] |
C[C@@H](O)CC(C)(C)CNc1cccc(F)c1C#N | [
0,
0,
1,
0,
0,
0
] |
O=C1c2cc(S(=O)(=O)[O-])ccc2CC[C@@H]1S(=O)(=O)[O-] | [
1,
0,
0,
0,
0,
0
] |
[O-]c1nc(C(Cl)(Cl)Cl)nc2c1cnn2-c1ccccc1 | [
0,
0,
0,
0,
1,
0
] |
Cc1c(NCC2(c3ccc(F)cc3)CCOCC2)cc(C#N)cc1[N+](=O)[O-] | [
0,
0,
1,
0,
0,
0
] |
COc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
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