drug stringlengths 16 106 | solution listlengths 6 6 |
|---|---|
CCOc1ccccc1-c1cccc(C(=O)N(C)[C@H]2CC[NH+](C)C[C@@H]2C)c1 | [
0,
0,
0,
0,
0,
1
] |
NS(=O)(=O)c1ccc(NC(=O)CCCSc2ccccc2)cc1 | [
0,
1,
0,
0,
0,
0
] |
CN(CC(=O)NCc1ccc(-c2ccc(F)cc2)o1)S(=O)(=O)c1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)C(C)(C)c2cccc(C#N)c2)C1 | [
0,
0,
1,
0,
0,
0
] |
O=C(C[C@H]1CCS(=O)(=O)C1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | [
0,
1,
0,
0,
0,
0
] |
C[C@H](NC(=O)Cn1ccnc1)c1ccc(-c2ccccc2)cc1 | [
0,
0,
0,
0,
0,
1
] |
O=C([O-])/C=C/c1c(-c2ccc(-c3ccccc3)cc2)nc2ccccn12 | [
0,
0,
0,
0,
0,
1
] |
CN1CC[C@@H](NC(=O)c2ccc(-c3ccc(F)cc3)cc2F)C1=O | [
0,
0,
0,
0,
0,
1
] |
O=C1CCc2cc(S(=O)(=O)[N-]c3nccs3)ccc2N1 | [
0,
1,
0,
0,
0,
0
] |
COc1cc(C#N)ccc1OC(=O)/C=C/c1ccccc1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(NCc2ccc(Cl)nc2)cc1 | [
0,
0,
1,
0,
0,
0
] |
CC(C)Oc1cccc([C@@H](C)[NH2+]Cc2cccc(C#N)c2)c1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(NC(=O)C2(c3cc(-c4ccccc4F)on3)CC2)cc1 | [
0,
0,
1,
0,
0,
0
] |
C[C@@H](Nc1ccccc1C#N)c1cc(F)cc(F)c1 | [
0,
0,
1,
0,
0,
0
] |
CNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2ccccc2)C1 | [
0,
0,
0,
0,
0,
1
] |
COc1cc(C#N)ccc1OCC[n+]1cccc2oc(=O)[nH]c21 | [
0,
0,
1,
0,
0,
0
] |
Cc1cc(-n2c(C)cc(C[NH2+][C@H](C)c3ccc(F)c(F)c3)c2C)no1 | [
0,
0,
0,
0,
0,
0
] |
N#Cc1ccc(O[C@@H]2CC[C@@H]([NH3+])C2)cc1Cl | [
0,
0,
1,
0,
0,
0
] |
CN1C[C@H](C(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)CC1=O | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(NC(=O)c2ccccc2Sc2ccc(Br)cn2)cc1 | [
0,
0,
1,
0,
0,
0
] |
CCN(C(=O)[C@H]1Cc2ccccc2C(=O)O1)[C@@H](C)c1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
NC(=O)c1noc(Cn2ccnc2-c2cccc3c2oc2ccccc23)n1 | [
0,
0,
0,
0,
0,
1
] |
CNS(=O)(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 | [
0,
1,
0,
0,
0,
0
] |
CN(c1cccc(C#N)c1)[C@@H]1CCOC2(CCCCC2)C1 | [
0,
0,
1,
0,
0,
0
] |
C[C@H](O)c1cc[nH+]c(N(C)Cc2cccc(C#N)c2)c1 | [
0,
0,
1,
0,
0,
0
] |
CC(C)(C)c1ccc(C(=O)C(=O)Nc2ccc(F)c(C#N)c2)cc1 | [
0,
0,
1,
0,
0,
0
] |
COCCN(C(=O)[C@H](C)n1cccn1)c1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
C=CCN(C)C(=O)c1cccc(-c2ccc(O)cc2)c1 | [
0,
0,
0,
0,
0,
1
] |
N#CCc1ccc(NC(=O)C(=O)NCc2ccc(C#N)cc2)cc1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1 | [
0,
0,
1,
0,
0,
0
] |
O=C(Cc1ccccc1)N[C@@H](N1CCOCC1)C(Cl)(Cl)Cl | [
0,
0,
0,
0,
1,
0
] |
O=[N+]([O-])c1ccc(S(=O)(=O)NCCc2ccc(F)cc2F)cc1 | [
0,
1,
0,
0,
0,
0
] |
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCCc2ccccc21 | [
0,
0,
1,
0,
0,
0
] |
CCCCNC(=O)NNC(=O)[C@@H](C)Oc1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Br)s1 | [
0,
1,
0,
0,
0,
0
] |
N#Cc1ccc(F)c(CN(CCO)c2ccccc2)c1 | [
0,
0,
1,
0,
0,
0
] |
N#CCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccccc1 | [
0,
0,
1,
0,
0,
0
] |
CCC(=O)N1c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2C[C@H]1C(=O)[O-] | [
0,
1,
0,
0,
0,
0
] |
O=[N+]([O-])c1ccccc1-c1ccc(NC(=S)NC[C@H]2CCCO2)cc1 | [
0,
0,
0,
0,
0,
1
] |
CN1C(=O)C[C@](CC(=O)N2CCC[C@@H]2c2nccs2)(c2ccc(-c3ccccc3)cc2)C1=O | [
0,
0,
0,
0,
0,
1
] |
COc1cc(C)ccc1NC(=O)C(=O)NCc1cccc(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
C[C@@H](NC(=O)c1cn(C)nc1-c1ccccc1Cl)c1cccc(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(=O)C3CC3)CC2)cc1 | [
0,
1,
0,
0,
0,
0
] |
CCOC[C@@H]1CCCN(C(=O)NCc2ccc(C#N)cc2)C1 | [
0,
0,
1,
0,
0,
0
] |
CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1c(C)cc(N2CCCCS2(=O)=O)cc1C | [
0,
1,
0,
0,
0,
0
] |
N#Cc1ccc(N[C@H]2CCOc3ccccc32)cc1N | [
0,
0,
1,
0,
0,
0
] |
O=C(c1ccc(-c2ccccc2)cc1)N1CCC(c2nc(-c3ccc4c(c3)OCO4)no2)CC1 | [
0,
0,
0,
0,
0,
1
] |
CC(C)(C)NC(=O)CNC(=O)Nc1ccc2c(c1)Cc1ccccc1-2 | [
0,
0,
0,
0,
0,
1
] |
C[C@H](OC(=O)c1cccn1C)C(=O)Nc1ccccc1C#N | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(C(=O)NCC#CCOc2ccccc2Cl)cc1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1 | [
0,
0,
1,
0,
0,
0
] |
CS(=O)(=O)CCCNc1cccc(-c2ccc3c(c2)CCO3)c1 | [
0,
0,
0,
0,
0,
1
] |
C[C@@H]1Cc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc2N1C(=O)C1CC1 | [
0,
1,
0,
0,
0,
0
] |
O=C(Cc1cccc2cccnc12)Nc1ccccc1-c1ccccc1 | [
0,
0,
0,
0,
0,
1
] |
N#Cc1cccc(S(=O)(=O)N[C@H]2CCCc3c2cnn3Cc2ccccc2)c1 | [
0,
0,
1,
0,
0,
0
] |
Cn1cnc(CNC(=O)Nc2ccc(Oc3ccc(C#N)cc3)c(Cl)c2)n1 | [
0,
0,
1,
0,
0,
0
] |
Cc1nnccc1C(=O)N[C@H](C)c1ccc(Cl)s1 | [
0,
0,
0,
0,
0,
0
] |
OCc1cccc(-c2cc(O)cc(Br)c2)c1 | [
0,
0,
0,
0,
0,
1
] |
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C3(C#N)CCCC3)cc2)C1 | [
0,
1,
0,
0,
0,
0
] |
O=c1n(CCO)c2ccccc2n1CCO | [
0,
0,
0,
0,
0,
0
] |
COc1cc(C(=O)Nc2ccccc2-c2ccccc2)ccc1OCC(=O)N1CCOCC1 | [
0,
0,
0,
0,
0,
1
] |
COC(=O)c1cc(S(=O)(=O)N[C@@H](C)c2ccc(C#N)cc2)oc1C | [
0,
0,
1,
0,
0,
0
] |
CCn1c2ccccc2c2cc(NC(=O)CCOC3CCOCC3)ccc21 | [
0,
0,
0,
0,
0,
1
] |
Cc1cc(N)cc(S(=O)(=O)[N-]c2ccccc2C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)c1 | [
0,
1,
0,
0,
0,
0
] |
N#Cc1ccc(OCc2cc(Cl)ccn2)cc1 | [
0,
0,
1,
0,
0,
0
] |
O=C1C=CC2=C(c3ccccc3C(=O)[O-])[C@@H]3C=CC(O)=C(Br)[C@@H]3OC2=C1Br | [
0,
0,
0,
1,
0,
0
] |
C[C@@H]1CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2F)C[C@H]1O | [
0,
0,
0,
0,
0,
1
] |
COc1cccc(-c2cncc3ccccc23)c1C(=O)N(C(C)C)C(C)C | [
0,
0,
0,
0,
0,
0
] |
O=C(Nc1ccccc1-c1ccccc1)c1ccc[n+]([O-])c1 | [
0,
0,
0,
0,
0,
1
] |
CCC[NH+](Cc1cccc(C#N)c1)Cc1nnc(-c2ccccc2Cl)o1 | [
0,
0,
1,
0,
0,
0
] |
CCCOC(=O)N1CC[NH+](CC(=O)Nc2ccc(C#N)cc2)CC1 | [
0,
0,
1,
0,
0,
0
] |
C[C@@H](Nc1ccc2cc(C#N)ccc2n1)[C@@H]1COc2ccccc21 | [
0,
0,
1,
0,
0,
0
] |
CCn1c2ccccc2c2cc(/C=N/N3C(=S)[NH+]=N[C@H]3c3cccc[nH+]3)ccc21 | [
0,
0,
0,
0,
0,
1
] |
Cc1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1C#N | [
0,
1,
0,
0,
0,
0
] |
Cc1cc2c(c(-c3ccc4occc4c3)c1)O[C@@H](C[NH3+])C2 | [
0,
0,
0,
0,
0,
1
] |
COc1cc(C)ccc1NCc1cccc(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(Cl)cc1S(=O)(=O)NC[C@H]1CN2CCCC[C@@H]2CO1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(OC[C@@H](O)C[NH+]2CCC[C@@H]2Cn2cccn2)cc1 | [
0,
0,
1,
0,
0,
0
] |
C[C@H]1CCC[C@@H]([NH+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2ccc3c(c2)OCO3)[C@@H]1C | [
0,
1,
0,
0,
0,
0
] |
N#Cc1ccc(OCc2nnnn2C2CC2)c(Cl)c1 | [
0,
0,
1,
0,
0,
0
] |
O=C(CSc1ncccn1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 | [
0,
1,
0,
0,
0,
0
] |
Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccc(C#N)c3)n2)cc1C | [
0,
0,
1,
0,
0,
0
] |
CC(C)(C)C(=O)N[C@@H](N1CCCCC1)C(Cl)(Cl)Cl | [
0,
0,
0,
0,
1,
0
] |
CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(C)CC4)CC3)cc2C[C@H]1C | [
0,
1,
0,
0,
0,
0
] |
CN(Cc1cccc(C#N)c1)C(=O)CS[C@@H]1CCS(=O)(=O)C1 | [
0,
0,
1,
0,
0,
0
] |
Cc1ccc([C@H](CNC(=O)Nc2ccc(C#N)cc2)[NH+](C)C)cc1 | [
0,
0,
1,
0,
0,
0
] |
CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2nc3ccccc3s2)cc1 | [
0,
1,
0,
0,
0,
0
] |
CCC(=O)N1CCc2cc(S(=O)(=O)NCc3cccc(OC)c3)ccc21 | [
0,
1,
0,
0,
0,
0
] |
Cc1ccc(N)c(Oc2cccc(F)c2C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(CNc2ccccc2[NH+]2CCC(O)CC2)cc1 | [
0,
0,
1,
0,
0,
0
] |
Cc1n[nH]c(C)c1NC(=O)N[C@@H](C)c1ccc(-c2ccc(F)cc2)cc1 | [
0,
0,
0,
0,
0,
1
] |
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 | [
0,
1,
0,
0,
0,
0
] |
O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)ccc2N1 | [
0,
1,
0,
0,
0,
0
] |
CSc1cccc(Nc2ccc(S(N)(=O)=O)c(N)c2)c1 | [
0,
1,
0,
0,
0,
0
] |
O=C(N[C@H](N1CC[NH+](Cc2ccccc2)CC1)C(Cl)(Cl)Cl)c1ccccc1 | [
0,
0,
0,
0,
1,
0
] |
C[NH+](C)[C@H]1CC[C@@H](NC(=O)C(=O)Nc2cc(C#N)ccc2Cl)C1 | [
0,
0,
1,
0,
0,
0
] |
COC(=O)c1cc(C(=O)Nc2ccc3c(c2)oc2ccccc23)ccn1 | [
0,
0,
0,
0,
0,
1
] |
CCn1c2ccccc2c2cc(NC(=O)COc3ccc4c(c3)OCO4)ccc21 | [
0,
0,
0,
0,
0,
1
] |
N#Cc1ccc(-c2ccc(F)c(C(=O)[O-])c2)cc1 | [
0,
0,
1,
0,
0,
1
] |
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