drug
stringlengths 16
106
| solution
listlengths 6
6
|
|---|---|
C[C@H](C[NH+]1CCCCC1)NC(=O)C(=O)Nc1ccc(C#N)cc1
|
[
0,
0,
1,
0,
0,
0
] |
CCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1C
|
[
0,
1,
0,
0,
0,
0
] |
COCCN(Cc1ccc(C#N)cc1)C(=O)NNC(=O)c1sccc1C
|
[
0,
0,
1,
0,
0,
0
] |
CCc1ccccc1NC(=S)N/N=C1\C(=O)N(C)c2ccc(S(=O)(=O)N3CCOCC3)cc21
|
[
0,
1,
0,
0,
0,
0
] |
C[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]12
|
[
0,
0,
0,
0,
0,
1
] |
CC(C)COc1nc(Nc2cccc(C#N)c2)ccc1N
|
[
0,
0,
1,
0,
0,
0
] |
CCCNc1ccc(C#N)cc1NC(=O)c1cccc(OC)c1F
|
[
0,
0,
1,
0,
0,
0
] |
Cn1nccc1C(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
|
[
0,
0,
0,
0,
0,
1
] |
Cc1ncoc1C(=O)Nc1ccc(C#N)cc1
|
[
0,
0,
1,
0,
0,
0
] |
COC(=O)CN(C1CC1)S(=O)(=O)c1cccc(C#N)c1
|
[
0,
0,
1,
0,
0,
0
] |
C[C@H](CCCO)NC(=O)N(C)Cc1ccc(C#N)cc1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1ccccc1-c1ccc(C[NH2+]C2CC2)cc1C
|
[
0,
0,
0,
0,
0,
1
] |
N#Cc1ccc(SC(F)(F)C(F)(F)F)c(F)c1
|
[
0,
0,
1,
0,
0,
0
] |
CO[C@H](CNCc1cccc(C#N)c1)c1ccc(F)cc1
|
[
0,
0,
1,
0,
0,
0
] |
C[C@@H](CC(=O)NNc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)C(C)(C)C
|
[
0,
1,
0,
0,
0,
0
] |
O=C1[NH+]=c2ccc(C(=O)NCc3ccc(-c4ccccc4)cc3)cc2=[NH+]C1=O
|
[
0,
0,
0,
0,
0,
1
] |
COC(=O)[C@@H](C)O/N=C1\C=C[C@@](C)(C(Cl)(Cl)Cl)C=C1C
|
[
0,
0,
0,
0,
1,
0
] |
N#Cc1cccc(NC(=O)OC2CC[NH2+]CC2)c1
|
[
0,
0,
1,
0,
0,
0
] |
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1nc(C#N)c(C#N)[n-]1
|
[
0,
0,
0,
0,
0,
1
] |
CCN1CCN(C(=O)CN2CCCC2=O)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O
|
[
0,
0,
0,
0,
0,
1
] |
C[NH+](C)[C@H](CNS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(Cl)c(NC(=O)NCCCCn2ccccc2=O)c1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1cc(F)c([C@H](C)Nc2cccc(C#N)c2)cc1F
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(OCc2ccccn2)cc1F
|
[
0,
0,
1,
0,
0,
0
] |
C=CC[NH+](Cc1cccc(C#N)c1)Cc1cccc(C(=O)NC)c1
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1cccc(C(=O)N2CCN(Cc3ccccc3)C[C@@H]2C(=O)N2CCCC2)c1
|
[
0,
0,
1,
0,
0,
0
] |
CSc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
|
[
0,
1,
0,
0,
0,
0
] |
CC(C)Oc1ccc(C#N)cc1NC(=O)NCC[C@@H](O)c1ccccc1
|
[
0,
0,
1,
0,
0,
0
] |
CC(C)(C)[NH2+]C[C@@H](O)COc1ccc(-c2ccccc2)cc1
|
[
0,
0,
0,
0,
0,
1
] |
CC(=O)N1CCc2cc(S(=O)(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc21
|
[
0,
1,
0,
0,
0,
0
] |
C[C@@H](Oc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
|
[
0,
1,
0,
0,
0,
0
] |
N#C/C(=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
|
[
1,
0,
0,
0,
0,
0
] |
CN(Cc1cccc(C#N)c1)C(=O)Nc1ccc(C#N)cc1
|
[
0,
0,
1,
0,
0,
0
] |
CC(C)C(=O)Nc1cccc(C(=O)Nc2ccccc2C#N)c1
|
[
0,
0,
1,
0,
0,
0
] |
C/C(=N/NC(=O)c1ccc(-c2ccccc2)cc1)C1=C([O-])c2ccccc2C1=O
|
[
0,
0,
0,
0,
0,
1
] |
CC(=O)N1C[C@@H](C)CN(CCOc2ccc(C#N)cc2)c2ccccc21
|
[
0,
0,
1,
0,
0,
0
] |
C[NH+](CC(=O)N[C@@H](c1cccs1)C(C)(C)C)Cc1cccc(C#N)c1
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1cc(F)c(NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(F)c1
|
[
0,
0,
1,
0,
0,
0
] |
COc1ccc(C)cc1NS(=O)(=O)c1cccc(C#N)c1
|
[
0,
0,
1,
0,
0,
0
] |
O=[N+]([O-])c1cccc(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
|
[
0,
1,
0,
0,
0,
0
] |
COCC1CC[NH+](C/C=C/c2ccc(C#N)cc2)CC1
|
[
0,
0,
1,
0,
0,
0
] |
CCN(CC)S(=O)(=O)CC(=O)N(C)Cc1cccc(C#N)c1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1ccccc1-c1cccc(CN2CCn3c(nnc3C(F)(F)F)C2)c1
|
[
0,
0,
0,
0,
0,
1
] |
N#Cc1ccc(OCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1
|
[
0,
1,
0,
0,
0,
0
] |
COC(=O)c1cc(C(=O)N2CCN(c3ccccc3C#N)CC2)ccn1
|
[
0,
0,
1,
0,
0,
0
] |
CC(C)c1n[nH]c2c1[C@H]([C@H]1C=CCCC1)C(C#N)=C(N)O2
|
[
0,
0,
0,
1,
0,
0
] |
N#Cc1ccc(N(C(=O)c2cc3c(s2)CCOC3)C2CC2)cc1
|
[
0,
0,
1,
0,
0,
0
] |
CC[C@H](C)C[C@@H](C)NC(=O)N1CCN(CC(=O)NC2CC2)CC1
|
[
0,
0,
0,
0,
0,
0
] |
Cc1cnc(CSc2ccc(C#N)cc2Cl)o1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)C(=O)N2
|
[
0,
1,
0,
0,
0,
0
] |
N#Cc1ccccc1OCC(=O)Nc1nc(-c2ccccn2)cs1
|
[
0,
0,
1,
0,
0,
0
] |
CN(C(=O)COc1ccc2oc3ccccc3c2c1)c1nccs1
|
[
0,
0,
0,
0,
0,
1
] |
CC(C)C[C@H]1CC[NH+](CN2CC(=O)N(Cc3ccc(C#N)cc3)C2=O)C1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1cc(F)c(-c2ccc(Cl)c(N)c2)cc1F
|
[
0,
0,
0,
0,
0,
1
] |
C[C@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C(=O)Nc1cccc(C#N)c1
|
[
0,
0,
1,
0,
0,
0
] |
CCC(=O)c1ccccc1OS(=O)(=O)c1ccc(Cl)cc1
|
[
1,
0,
0,
0,
0,
0
] |
CC[C@@H](C)[C@@H](C)Nc1ccc([N+](=O)[O-])cc1C#N
|
[
0,
0,
1,
0,
0,
0
] |
CCc1ccc([C@H](CC)Nc2cccc(C#N)c2)cc1
|
[
0,
0,
1,
0,
0,
0
] |
C[C@@H](CCN1CCOCC1)[NH2+]Cc1cccc(C#N)c1
|
[
0,
0,
1,
0,
0,
0
] |
CN1C(=O)c2cccc3cc(S(=O)(=O)OCCN4C(=O)c5ccccc5C4=O)cc(c23)C1=O
|
[
1,
0,
0,
0,
0,
0
] |
Cc1cccc(C)c1NC(=O)CNc1ccc(S(=O)(=O)N(C)C(C)C)cc1
|
[
0,
1,
0,
0,
0,
0
] |
Cc1ccc2c(c1)OCCN2Cc1nnc(-c2ccc(C#N)cc2)o1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1ccc([C@@H](C)N(C)C(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1
|
[
0,
0,
1,
0,
0,
0
] |
O=[N+]([O-])c1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)s1
|
[
0,
1,
0,
0,
0,
0
] |
CC(C)CNC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccc(C#N)cc1
|
[
0,
0,
1,
0,
0,
0
] |
CCOc1ccccc1/C=N/[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1
|
[
0,
1,
0,
0,
0,
0
] |
Cc1cc(C#N)ccc1S(=O)(=O)N(C)Cc1nccs1
|
[
0,
0,
1,
0,
0,
0
] |
C[NH+](CC(=O)Nc1ccc(C#N)c(Cl)c1)C1CCC1
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1cc(Cl)ccc1N1CCN(c2ncnc3ccsc23)CC1
|
[
0,
0,
1,
0,
0,
0
] |
CC(C)(C)c1ccc2occ(CC(=O)Nc3ccccc3F)c2c1
|
[
0,
0,
0,
0,
0,
0
] |
CCOC(=O)c1ccc(OS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
|
[
1,
0,
0,
0,
0,
0
] |
C[C@H]([NH2+]Cc1cccc(C#N)c1)c1cccc(F)c1
|
[
0,
0,
1,
0,
0,
0
] |
O=C(/C=C/c1ccccc1)N[C@H](Cl)C(Cl)(Cl)Cl
|
[
0,
0,
0,
0,
1,
0
] |
COc1ccc(S(=O)(=O)/N=C(\[O-])CCc2ccc(C#N)cc2)cc1
|
[
0,
0,
1,
0,
0,
0
] |
CCC(=O)Nc1ccc(S(=O)(=O)NCC2(c3cccs3)CCCCC2)c(C)c1
|
[
0,
1,
0,
0,
0,
0
] |
COC(=O)[C@H](Nc1ccc(CO)cc1)c1cccc(C#N)c1
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(Oc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cc1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1ccc(NC(=O)CNc2ccc(C#N)cc2)cc1C(=O)NC(C)C
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(CSc2ncnc3c2cnn3-c2ccc(F)cc2)c(F)c1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1nn(C)cc1[C@@H](C)NC(=O)c1ccc(-c2ccccc2)cc1
|
[
0,
0,
0,
0,
0,
1
] |
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1
|
[
0,
0,
1,
0,
0,
0
] |
COc1cccc(OS(=O)(=O)c2ccc(CNC(C)=O)cc2)c1
|
[
1,
0,
0,
0,
0,
0
] |
NS(=O)(=O)c1ccc(N/C([S-])=N/c2ccc(OCc3ccccc3)cc2)cc1
|
[
0,
1,
0,
0,
0,
0
] |
CC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2SC1
|
[
0,
0,
0,
0,
1,
0
] |
COc1cc(Cl)ccc1-c1cc(C)cc(O)c1
|
[
0,
0,
0,
0,
0,
1
] |
CC(C)NS(=O)(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1
|
[
0,
1,
0,
0,
0,
0
] |
Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O
|
[
0,
0,
1,
0,
0,
0
] |
C=CC[C@H](/C=C/CCC)OCC
|
[
0,
0,
0,
1,
0,
0
] |
N#Cc1ccc(S(=O)(=O)Oc2cc(Cl)ccc2C(N)=O)cc1
|
[
1,
0,
1,
0,
0,
0
] |
N#Cc1cccc(S(=O)(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)c1
|
[
0,
0,
1,
0,
0,
0
] |
O=S(=O)([O-])c1ccc2[nH]cnc2c1
|
[
1,
0,
0,
0,
0,
0
] |
N#Cc1ccc(COC(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCN32)cc1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1cc(F)c(-c2ccc(F)c(C(=O)[O-])c2)cc1F
|
[
0,
0,
0,
0,
0,
1
] |
N#Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)cc1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1ccnc2nc(C(=O)O[C@H](C)C(=O)Nc3ccccc3C#N)nn12
|
[
0,
0,
1,
0,
0,
0
] |
Nc1ccc(S(=O)(=O)[N-][NH3+])cc1[N+](=O)[O-]
|
[
0,
1,
0,
0,
0,
0
] |
CC(C)Cc1nc(SCC(=O)NC[C@@H]2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1
|
[
0,
0,
0,
0,
0,
0
] |
Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Oc1ccc2ccc(=O)oc2c1
|
[
1,
0,
0,
0,
0,
0
] |
CCOc1ccccc1NC(=O)CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCOCC3)ccc21
|
[
0,
1,
0,
0,
0,
0
] |
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