drug
stringlengths 16
106
| solution
listlengths 6
6
|
|---|---|
CCCNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2ccncc2)C1
|
[
0,
0,
0,
0,
0,
1
] |
CCN1CCN(S(=O)(=O)c2ccc(N3C(=O)CCCC3=O)cc2)CC1
|
[
0,
1,
0,
0,
0,
0
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N#Cc1ccc(/C=C/C[NH2+]CCC[C@@H]2CCCC[C@@H]2O)cc1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1ccc(/C([O-])=N/S(=O)(=O)c2ccc(C#N)cc2)cc1F
|
[
0,
0,
1,
0,
0,
0
] |
Cc1ccc(-c2ccccc2C[C@H]2CN(C(=O)CCc3c(C)noc3C)CCNC2=O)cc1
|
[
0,
0,
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0,
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1
] |
N#Cc1cc(N)ccc1NC(=O)[C@@H]1Cc2ccccc2S1
|
[
0,
0,
1,
0,
0,
0
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CCCC[C@H](CC)CNC(=O)Nc1ccc(C#N)cc1
|
[
0,
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0,
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0
] |
N#Cc1cccc(S(=O)(=O)N(CCc2ccccc2)Cc2cccnc2)c1
|
[
0,
0,
1,
0,
0,
0
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Cc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2F)cc1C
|
[
0,
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0,
0,
0,
0
] |
C[C@H]1CCCCN1c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
|
[
0,
1,
0,
0,
0,
0
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N#Cc1ccc(NC(=O)CC[NH+]2CCCC[C@@H]2CCO)cc1Cl
|
[
0,
0,
1,
0,
0,
0
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COc1ccc([C@@H](O)[C@@H](C)NC(=O)c2ccc(C#N)cc2C)cc1
|
[
0,
0,
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0,
0,
0
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CCOC(=O)c1c(C)oc2ncn(C[C@H](O)Cn3c4ccccc4c4ccccc43)c(=O)c12
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[
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C=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2
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[
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O=C(CC1CCC1)Nc1c(F)cc(F)cc1-c1ccccc1
|
[
0,
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0,
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1
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O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N1C(=O)/C(=C\C=C\c2ccccc2)N=C1c1ccccc1
|
[
1,
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0,
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0
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Cc1cscc1C(=O)Nc1ccccc1C#N
|
[
0,
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0,
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0
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Cc1cc(S(=O)(=O)N2CCC[C@H](C)C2)cc2c1NC(=O)C2(C)C
|
[
0,
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0,
0,
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N#Cc1ccc(-c2ccc(O[C@@H](C(=O)N3CCCC3)c3ccccc3)cc2)cc1
|
[
0,
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] |
Cc1[nH+]cn(Cc2nnc(-c3ccc(C#N)cc3)o2)c1C
|
[
0,
0,
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0,
0,
0
] |
CCc1ncc(CN(C)C/C=C/c2ccc(C#N)cc2)s1
|
[
0,
0,
1,
0,
0,
0
] |
CC[NH+]1CCC(N(C(=O)CSc2ccc(C#N)cc2)C2CC2)CC1
|
[
0,
0,
1,
0,
0,
0
] |
CCC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)/N=C(/C)[O-])cc2)c1
|
[
0,
1,
0,
0,
0,
0
] |
Cc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)c(C)s1
|
[
0,
1,
0,
0,
0,
0
] |
CNC(=O)[C@]1(Cc2ccc(-c3ccc(F)cc3)cc2)CN(C(=O)COC)CCO1
|
[
0,
0,
0,
0,
0,
1
] |
CC(=O)c1cccc(OCC(=O)NCc2cc(C#N)ccc2F)c1
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1cccc(COc2cccc(NCc3nnc(C4CC4)o3)c2)c1
|
[
0,
0,
1,
0,
0,
0
] |
C=CCN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
|
[
0,
1,
0,
0,
0,
0
] |
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1[N+](=O)[O-]
|
[
0,
1,
0,
0,
0,
0
] |
CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(Cl)s2)cc1
|
[
0,
1,
0,
0,
0,
0
] |
C=C1C(=O)O[C@H]2C3=C(C)CCC[C@@]3(C)C(=O)C[C@@H]12
|
[
0,
0,
0,
1,
0,
0
] |
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(C#N)cc1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1nc(-c2ccc(OS(=O)(=O)c3ccccc3Cl)cc2)no1
|
[
1,
0,
0,
0,
0,
0
] |
Cc1cccc(OS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)c1C
|
[
1,
0,
0,
0,
0,
0
] |
CNc1ccc(S(=O)(=O)N[C@@H](C)c2c(C)noc2C)cc1
|
[
0,
1,
0,
0,
0,
0
] |
Cc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2
|
[
0,
1,
0,
0,
0,
0
] |
N#Cc1ccc(C(=O)NC2(c3ccc(Br)cc3)CC2)cc1
|
[
0,
0,
1,
0,
0,
0
] |
C[C@H](N[C@@H]1CC[C@H]([NH3+])C1)c1ccc(C#N)cc1
|
[
0,
0,
1,
0,
0,
0
] |
COC(=O)c1c(NC(=O)COc2ccccc2C#N)sc(C)c1C
|
[
0,
0,
1,
0,
0,
0
] |
CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
|
[
0,
1,
0,
0,
0,
0
] |
CC(=O)c1cc(CN2CCN(c3ccccc3C#N)C(=O)C2)cs1
|
[
0,
0,
1,
0,
0,
0
] |
O=C(OCc1ccc(-c2ccccc2)cc1)c1ccc(N2CCNC2=O)cc1
|
[
0,
0,
0,
0,
0,
1
] |
CC(C)(C)c1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)c2c1
|
[
0,
1,
0,
0,
0,
0
] |
Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1C(F)(F)F
|
[
0,
1,
0,
0,
0,
0
] |
COc1ccc([C@H]2CCCN2C(=O)C(=O)Nc2ccc(F)c(C#N)c2)cc1
|
[
0,
0,
1,
0,
0,
0
] |
C[C@@H](OC1=C[C@H]2[NH+]=c3ccccc3=C2C=C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
|
[
0,
1,
0,
0,
0,
0
] |
CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)C1=O
|
[
0,
1,
0,
0,
0,
0
] |
C=CCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1
|
[
0,
1,
0,
0,
0,
0
] |
N#Cc1ccccc1C(=O)N1C[C@@H](C[NH+]2CCCCCC2)[C@@H](CO)C1
|
[
0,
0,
1,
0,
0,
0
] |
COc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
|
[
0,
0,
0,
0,
0,
1
] |
C[C@H](NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1F
|
[
0,
1,
0,
0,
0,
0
] |
C[C@H](NC(=O)N[C@H](Cc1ccccc1)C1CC1)c1ccc(C#N)cc1
|
[
0,
0,
1,
0,
0,
0
] |
COc1ccc(C#N)cc1NC(=O)N1CCc2sccc2[C@H]1C
|
[
0,
0,
1,
0,
0,
0
] |
CC(C)(C)OC(=O)Nc1ccc(-c2cccc(Cl)c2C(=O)[O-])cc1
|
[
0,
0,
0,
0,
0,
1
] |
CCCNc1ccc(C#N)cc1NC(=O)C[C@@H](O)c1ccc(Cl)cc1
|
[
0,
0,
1,
0,
0,
0
] |
O=S(=O)(Oc1ccc2c(c1)OCO2)c1ccccc1C(F)(F)F
|
[
1,
0,
0,
0,
0,
0
] |
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2cccc(C#N)c2)cc1
|
[
0,
0,
1,
0,
0,
0
] |
CNS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3cccc(Cl)c3)cc2C)o1
|
[
0,
0,
0,
0,
0,
1
] |
C[C@H](C(=O)N1CCCC1)N1CCN(C(=O)Nc2ccc(F)c(C#N)c2)CC1
|
[
0,
0,
1,
0,
0,
0
] |
COc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1Cl
|
[
0,
0,
1,
0,
0,
0
] |
CC(C)N(C(C)C)P(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
|
[
0,
0,
0,
0,
1,
0
] |
CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)Nc1ccc(C#N)cc1
|
[
0,
0,
1,
0,
0,
0
] |
C[C@@H]1CCc2c(F)cccc2[C@H]1NCc1cc(C#N)ccc1F
|
[
0,
0,
1,
0,
0,
0
] |
CC(C)N(C)C(=O)/C=C/c1cccc(C#N)c1
|
[
0,
0,
1,
0,
0,
0
] |
CCOc1ccc(-c2ccc(C)cc2C(=O)[O-])c(Cl)c1
|
[
0,
0,
0,
0,
0,
1
] |
CCC(=O)N1c2ccc(S(=O)(=O)N[C@@H]3CCCC[C@@H]3C)cc2C[C@@H]1C
|
[
0,
1,
0,
0,
0,
0
] |
O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
|
[
0,
1,
0,
0,
0,
0
] |
COc1cc(C#N)ccc1OCc1nnc(-c2cccs2)o1
|
[
0,
0,
1,
0,
0,
0
] |
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