drug
stringlengths 16
106
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listlengths 6
6
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C[C@H](Nc1ccc(S(N)(=O)=O)cc1)C1CC[NH+](C)CC1
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[
0,
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0,
0,
0,
0
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CN(C(=O)CCS(=O)(=O)c1ccc(C#N)cc1Cl)c1ccccc1
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[
0,
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0,
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N#Cc1ccc(CNc2cc[nH+]c3ccsc23)c(F)c1
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[
0,
0,
1,
0,
0,
0
] |
CC(C)OCCN1CCN(S(=O)(=O)c2ccc(Cl)cc2C#N)CC1
|
[
0,
0,
1,
0,
0,
0
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Cc1cccc(C)c1OCCC(=O)NNC(=O)c1ccc(C#N)cc1
|
[
0,
0,
1,
0,
0,
0
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O=C([O-])[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1ccccc1-c1ccccc1
|
[
0,
0,
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0,
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N#Cc1cccc(CNC[C@H](O)c2ccccc2)c1
|
[
0,
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0,
0,
0
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COC(=O)[C@@H](c1cccc(C#N)c1)N1CCN(CC(=O)NC2CC2)CC1
|
[
0,
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0,
0,
0
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C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C1CC1)c1ccc(-c2ccccc2)cc1
|
[
0,
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CC(C)(C)OC(=O)NC1(CC(=O)Oc2ccc(C#N)cc2Cl)CCC1
|
[
0,
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C[C@@H](Oc1ccccc1C#N)C(=O)NCCCn1cc[nH+]c1
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N#Cc1ccc(OCCNC(=O)N[C@H]2CCCC[C@@H]2O)cc1
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[
0,
0,
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OCc1cccc2c1[C@H](O)c1ccccc1-2
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[
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1
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CCc1nsc(N2CCCN(Cc3ccc(F)cc3C#N)CC2)n1
|
[
0,
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0,
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0
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COc1cc(N)ccc1S(=O)(=O)N(CC#N)CC#N
|
[
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N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O
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[
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N#Cc1cccc(CSc2ccnc(C(=O)[O-])c2)c1
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[
0,
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Cc1cccc(CN(Cc2cccc(C)[nH+]2)Cc2ccccc2C#N)n1
|
[
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CC(C)[C@@H](C(=O)N[C@H](C)c1cccc(C#N)c1)c1ccccc1
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[
0,
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Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)Nc1ccccc1F
|
[
0,
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N#Cc1cccc(S(=O)(=O)[N-]c2ccc(F)cc2OCC(F)F)c1
|
[
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Cc1cccc2sc(NC(=O)CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc12
|
[
0,
1,
0,
0,
0,
0
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C[C@H](NC(=O)Cn1ncc(=O)c2ccccc21)c1cccc(C#N)c1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1ccc([C@@H]2Nc3ccc(S(=O)(=O)N4CCCCC4)cc3[C@H]3C=CC[C@H]32)s1
|
[
0,
1,
0,
0,
0,
0
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N#Cc1ccccc1CSCCNC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
|
[
0,
0,
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0,
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0
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C[C@@H]1CCCN(C(=O)N[C@H](C)c2cccc(C#N)c2)C1
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[
0,
0,
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0,
0,
0
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C[C@H](CO)NC(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1
|
[
0,
0,
1,
0,
0,
0
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C[C@@H]1[C@@H](C(=O)[O-])CC[NH+]1c1ccc(C(F)(F)F)cc1C#N
|
[
0,
0,
1,
0,
0,
0
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COC(=O)c1scc(C)c1NC(=O)c1cccc(C#N)c1
|
[
0,
0,
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0,
0,
0
] |
CC(C)Oc1ccc(C#N)cc1NC(=O)N(C)Cc1ccc(F)c(F)c1
|
[
0,
0,
1,
0,
0,
0
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Cc1cc(C)cc(C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1
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[
0,
1,
0,
0,
0,
0
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N#Cc1ccc(F)c(CNC(=O)c2ccnc(OC3CCC3)c2)c1
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[
0,
0,
1,
0,
0,
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CC(=O)Nc1cc(C)c(S(=O)(=O)N2CCCc3ccccc32)c(C)c1
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[
0,
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C[C@H]1CCCC[C@H]1NC(=O)N1CCC[NH+](Cc2ccc(C#N)cc2)CC1
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[
0,
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CCCn1c(C)nnc1S[C@H](C)C(=O)Nc1ccccc1C#N
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[
0,
0,
1,
0,
0,
0
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Cn1c2ccc(CC(N)=O)cc2c2cc(CC(N)=O)ccc21
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[
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CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1
|
[
0,
1,
0,
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0,
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Cc1ccc(C(=O)Nc2cc(C#N)ccc2Cl)cc1
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[
0,
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0,
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0
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CC(C)NC(=O)N1CCCCC[C@@H]1C1CC[NH+](Cc2ccc(C#N)cc2F)CC1
|
[
0,
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0,
0
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CC(=O)N1c2ccc(S(=O)(=O)Oc3cc(C)ccc3Cl)cc2C[C@@H]1C
|
[
1,
0,
0,
0,
0,
0
] |
N#Cc1ccc(C(=O)N(c2ccc(C#N)cc2)C2CC2)cc1
|
[
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0,
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C[C@H]([NH2+][C@H](C)c1ccc(-c2ccc(F)cc2)cc1)c1cnn(C)c1
|
[
0,
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0,
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0,
1
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O=C(NC[C@H]1CCC2(CCN(C(=O)c3cccc(-c4ccc(F)cc4)c3)CC2)O1)c1ccccn1
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Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)c(C#N)c2)c(F)cc1F
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[
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COc1cccc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1
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[
0,
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0
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N#Cc1cc([N+](=O)[O-])ccc1NCc1ccon1
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[
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COC(=O)c1ccc(C[NH+]2CCC(Oc3ccc(C#N)cc3)CC2)cc1F
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[
0,
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0,
0,
0
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CC[C@@H]1CC[C@@H](C)[NH+]1CCS(=O)(=O)c1ccc(C#N)cc1
|
[
0,
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CCN(C(=O)C=C1CCSCC1)[C@H](C)c1ccc(C#N)cc1
|
[
0,
0,
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C[C@H]1C[NH+](CCCCOc2ccccc2C#N)C[C@H](C)O1
|
[
0,
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0,
0,
0
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COc1ccc(NC/C=C/c2ccc(C#N)cc2)cc1[N-]S(C)(=O)=O
|
[
0,
0,
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0,
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0
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Cc1ccc([C@H](CNC(=O)NNc2cccc(C#N)c2)[NH+](C)C)cc1
|
[
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0,
0,
0
] |
CCOc1ccc([C@H](C)NC(=O)NNc2cccc(C#N)c2)cc1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccccc1Cl)O[C@H](C)C(=O)N2
|
[
0,
1,
0,
0,
0,
0
] |
C[C@H]1CCC[C@@H](NS(=O)(=O)c2ccc(N)cc2)C1
|
[
0,
1,
0,
0,
0,
0
] |
CC(C)N(C(=O)CN(C)S(C)(=O)=O)c1cccc(C#N)c1
|
[
0,
0,
1,
0,
0,
0
] |
CCC(=O)N1CCc2cc(-c3ccc(C(=O)NCc4ccccc4OC)cc3)ccc21
|
[
0,
0,
0,
0,
0,
1
] |
N#Cc1cccc(S(=O)(=O)NCc2ccccc2OC(F)(F)F)c1
|
[
0,
0,
1,
0,
0,
0
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CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1c(C)cc(C)cc1C
|
[
1,
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0,
0,
0
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CCOc1c(F)cccc1C(=O)NCc1cc(C#N)ccc1F
|
[
0,
0,
1,
0,
0,
0
] |
CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(S(N)(=O)=O)cc1
|
[
0,
1,
0,
0,
0,
0
] |
Cc1ccc(Cn2cc(Br)c(NC(=O)c3ccc(C#N)cc3)n2)cc1
|
[
0,
0,
1,
0,
0,
0
] |
O=C([O-])c1ccc(-c2cccc(O)c2)cc1Cl
|
[
0,
0,
0,
0,
0,
1
] |
O=C(NCCOc1ccccc1-c1ccccc1)c1ccc2[nH]nnc2c1
|
[
0,
0,
0,
0,
0,
1
] |
Cc1cnc2c(c1)nc([C@H](C)Cl)n2-c1cccc(C#N)c1
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(OCCCN2C(=O)N[C@]3(CCSC3)C2=O)cc1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1ccc(-c2csc(NC(=O)c3ccc(COc4ccccc4C#N)o3)n2)s1
|
[
0,
0,
1,
0,
0,
0
] |
COc1ccc(OC)c([C@@H]2CCCN2S(=O)(=O)c2cccc(C#N)c2)c1
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1cccc(NNC(=O)N[C@H](c2nccs2)C2CC2)c1
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1c(F)cccc1OCCS
|
[
0,
0,
1,
0,
0,
0
] |
Cc1ccc(C(F)(F)C(F)(F)c2ccccc2C#N)cc1
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1c(F)cccc1NC(=O)c1cccc(C(F)(F)F)c1
|
[
0,
0,
1,
0,
0,
0
] |
COc1ccc(-c2ccc(CNC(=O)C3CC[NH+](C(C)C)CC3)cc2)cc1
|
[
0,
0,
0,
0,
0,
1
] |
N#Cc1ccccc1C(=O)OCCC#Cc1ccccc1
|
[
0,
0,
1,
0,
0,
0
] |
C1=NN=C(c2ccc(-c3ccccc3)cc2)[C@@H]1CN1CCCO1
|
[
0,
0,
0,
0,
0,
1
] |
N#Cc1ccc(CS(=O)(=O)/N=C(\[O-])COCc2ccccc2Cl)cc1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1cc(O)nc(SCC(=O)Nc2ccccc2-c2ccccc2)n1
|
[
0,
0,
0,
0,
0,
1
] |
O=C([O-])c1cc(F)cc(-c2cccc(F)c2F)c1
|
[
0,
0,
0,
0,
0,
1
] |
Cc1ccccc1-c1ccc(C[NH+]2CCC(=O)N(Cc3ccncc3)CC2)cc1
|
[
0,
0,
0,
0,
0,
1
] |
C[NH+](C)CCN(Cc1ccc(F)cc1F)C(=O)Nc1ccc(C#N)cc1
|
[
0,
0,
1,
0,
0,
0
] |
COc1c(F)cc(NC(=O)C(=O)N[C@H](C)c2cccc(C#N)c2)cc1F
|
[
0,
0,
1,
0,
0,
0
] |
C[C@@H]1C[C@@H]1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N
|
[
0,
0,
1,
0,
0,
0
] |
C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)C(=O)Nc1ccccc1C#N
|
[
0,
0,
1,
0,
0,
0
] |
COc1ccccc1COC1CCN(c2ccc(C#N)c(Cl)c2)CC1
|
[
0,
0,
1,
0,
0,
0
] |
COc1cccc2c1N(S(=O)(=O)c1ccc(C#N)cc1C)CCC2
|
[
0,
0,
1,
0,
0,
0
] |
C[C@H]1C[C@@H]1C(=O)N1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1c(F)cccc1Sc1nc2ccc(N)cc2o1
|
[
0,
0,
1,
0,
0,
0
] |
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2)C[C@@H](C)O1
|
[
0,
1,
0,
0,
0,
0
] |
N#Cc1ccc(F)c(CN[C@H]2CCOc3c(Cl)cccc32)c1
|
[
0,
0,
1,
0,
0,
0
] |
CC(C)c1nc(S(=O)(=O)NCc2cccc(C#N)c2)c[nH]1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1ccccc1CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(OCC(=O)NNC(=O)/C=C/c2cccc(Cl)c2)cc1
|
[
0,
0,
1,
0,
0,
0
] |
CC(=O)c1cccc(-c2ccc(NC(=O)N3CCOC[C@H](O)C3)cc2)c1
|
[
0,
0,
0,
0,
0,
1
] |
COC(=O)[C@@H](c1ccc(C#N)cc1)N1CCC(O)(C(F)(F)F)CC1
|
[
0,
0,
1,
0,
0,
0
] |
CCOc1ccc(OS(=O)(=O)c2cccc(F)c2)c(C=O)c1
|
[
1,
0,
0,
0,
0,
0
] |
CC1(C)[C@H](C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2[S@]1=O
|
[
0,
0,
0,
0,
1,
0
] |
Cc1cccc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2C#N)c1C
|
[
0,
0,
1,
0,
0,
0
] |
CON(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
|
[
0,
1,
0,
0,
0,
0
] |
Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(C)c1
|
[
1,
0,
0,
0,
0,
0
] |
CC1=NN[C@@H](SCC(=O)c2ccc(-c3cccc([C@H]4C=CN=[NH+]4)c3)cc2)N1
|
[
0,
0,
0,
0,
0,
1
] |
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