drug stringlengths 16 106 | solution listlengths 6 6 |
|---|---|
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cc2)C[C@H](C)O1 | [
0,
1,
0,
0,
0,
0
] |
N#Cc1ccc(NC(=O)CNc2ccccc2C(=O)Nc2ccc(F)cc2)cc1Cl | [
0,
0,
1,
0,
0,
0
] |
N#Cc1cccc(/C=C/C(=O)NCC(=O)[O-])c1 | [
0,
0,
1,
0,
0,
0
] |
COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3[C@H]3C=CC[C@H]32)c1O | [
0,
1,
0,
0,
0,
0
] |
COC(=O)c1ccccc1C#N | [
0,
0,
1,
0,
0,
0
] |
Cc1ccc(-c2ccc(C(=O)[O-])c(O)c2)c(F)c1 | [
0,
0,
0,
0,
0,
1
] |
CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 | [
0,
1,
0,
0,
0,
0
] |
N#Cc1ccc(OCCn2ccnc2)cc1 | [
0,
0,
1,
0,
0,
0
] |
COc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1OC | [
0,
1,
0,
0,
0,
0
] |
COc1ccc2c(CC(=O)Oc3ccc4oc5ccccc5c4c3)coc2c1 | [
0,
0,
0,
0,
0,
1
] |
N#Cc1ccc(Cl)cc1NC(=O)N1CCCCC1 | [
0,
0,
1,
0,
0,
0
] |
O=C([O-])C1=CN=C2C=C(Cl)C=C[C@H]12 | [
0,
0,
0,
1,
0,
0
] |
CC(/C=C1\SC(=N)N(c2ccc(S(N)(=O)=O)cc2)C1=O)=C\c1ccccc1 | [
0,
1,
0,
0,
0,
0
] |
COCC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])c(N)cc1C | [
0,
1,
0,
0,
0,
0
] |
N#Cc1ccc(C(=O)O[C@@H](c2ccccc2)c2nccs2)cc1 | [
0,
0,
1,
0,
0,
0
] |
CCN(CC)c1ccccc1S(=O)(=O)[O-] | [
1,
0,
0,
0,
0,
0
] |
O=C1CCc2cc(S(=O)(=O)Oc3cccc(C(F)(F)F)c3)ccc2N1 | [
1,
0,
0,
0,
0,
0
] |
NC(=O)c1ccccc1O[C@H](NC(=O)c1cccc(Cl)c1)C(Cl)(Cl)Cl | [
0,
0,
0,
0,
1,
0
] |
N#Cc1cccc(NC(=O)CCN2CCN(C(=O)c3ccoc3)CC2)c1 | [
0,
0,
1,
0,
0,
0
] |
C[C@H](CN(C)Cc1nnc(-c2ccc(C#N)cc2)o1)c1ccccc1 | [
0,
0,
1,
0,
0,
0
] |
CCS(=O)(=O)CCOS(=O)(=O)c1ccc(C)cc1 | [
1,
0,
0,
0,
0,
0
] |
C[C@H]1C[C@H](C)C[NH+](CCOc2cccc(C#N)c2)C1 | [
0,
0,
1,
0,
0,
0
] |
COc1cc(OC)cc([C@@H]2CCN(Cc3ccc(F)cc3C#N)C2)c1 | [
0,
0,
1,
0,
0,
0
] |
Oc1ccc(-c2ccccc2)cc1C[NH+]1CCC[C@H]1CN1CCOCC1 | [
0,
0,
0,
0,
0,
1
] |
COC(=O)c1ccc(-c2nc(COc3ccc(C#N)cc3OC)cs2)cc1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1cc(Oc2cc([N+](=O)[O-])ccc2Cl)c([N+](=O)[O-])cc1C#N | [
0,
0,
1,
0,
0,
0
] |
Cc1cc(S(=O)(=O)Oc2cccc(-n3cncn3)c2)c(F)cc1F | [
1,
0,
0,
0,
0,
0
] |
CC[C@H](C)[C@@H](C)NC(=O)c1ccc(COc2ccc(C#N)cc2)o1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1cccc(COC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)c1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1cc([N+](=O)[O-])ccc1NCCOCCO | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccccc1Oc1ccc(NCc2nnc(C3CCC3)o2)cc1F | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccccc1-c1ccc(CNC(=O)NC[C@@H]2CCC[C@@H]2O)cc1 | [
0,
0,
1,
0,
0,
1
] |
COc1ccc(-c2noc(CN(C(=O)C(Cl)(Cl)Cl)C(C)C)n2)cc1 | [
0,
0,
0,
0,
1,
0
] |
C[C@H](Cc1ccc(O)cc1)NC(=O)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2 | [
0,
0,
0,
0,
0,
1
] |
N#Cc1ccccc1CN1CCN(Cc2cc(=O)c3cc(F)ccc3[nH]2)CC1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cc(N)ccc1S(=O)(=O)N1CCc2ccccc21 | [
0,
1,
0,
0,
0,
0
] |
N#CCN1CCN(Cc2cccc(OCc3ccccc3C#N)c2)CC1 | [
0,
0,
1,
0,
0,
0
] |
O=C(NCCNC(=O)C1CC1)C(=O)Nc1ccccc1-c1ccccc1 | [
0,
0,
0,
0,
0,
1
] |
C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(CNS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)cc1 | [
0,
0,
1,
0,
0,
0
] |
O=C(C1CCC1)N1CCC[C@H]1c1nc2cc(-c3ccccc3)ccc2o1 | [
0,
0,
0,
0,
0,
1
] |
COC(=O)c1cc(S(=O)(=O)N(C)Cc2ccc(C#N)cc2)ccc1C | [
0,
0,
1,
0,
0,
0
] |
C[C@@H](Oc1ccc2oc3ccccc3c2c1)C(=O)Nc1cccc(C#N)c1 | [
0,
0,
1,
0,
0,
1
] |
N#Cc1cccc(OCCCSc2ncn[nH]2)c1 | [
0,
0,
1,
0,
0,
0
] |
COc1ccc(COc2ccc(CBr)nc2)cc1C#N | [
0,
0,
1,
0,
0,
0
] |
O=C(N[C@H](N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc2ccccc12 | [
0,
0,
0,
0,
1,
0
] |
C[C@@H](NC(=O)NC[C@@H](O)c1ccco1)c1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
O=C1CC[C@H](C(=O)NNC(=O)COc2ccccc2-c2ccccc2)CN1 | [
0,
0,
0,
0,
0,
1
] |
C=CCNC(=O)C[C@@H]1C(=O)NCC[NH+]1Cc1ccc(-c2ccccc2)cc1 | [
0,
0,
0,
0,
0,
1
] |
COCCC(=O)N1CCC[C@@](Cc2ccc(-c3ccc(C)cc3)cc2)(C(N)=O)C1 | [
0,
0,
0,
0,
0,
1
] |
CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccccc3C(=O)NC3CC3)ccc21 | [
0,
1,
0,
0,
0,
0
] |
CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2 | [
0,
1,
0,
0,
0,
0
] |
CCCC(=O)Oc1ccc(C#N)cc1OC | [
0,
0,
1,
0,
0,
0
] |
Cc1ccccc1-c1cccc(C(=O)N2CC[C@H](CO)[C@@H](O)C2)c1 | [
0,
0,
0,
0,
0,
1
] |
COc1ccc(S(=O)(=O)Oc2ccc(C(C)=O)cc2OC)cc1 | [
1,
0,
0,
0,
0,
0
] |
Cc1cc(C#N)ccc1OC(=O)[C@H]1CCO[C@H]1C | [
0,
0,
1,
0,
0,
0
] |
N#Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1 | [
0,
0,
1,
0,
0,
0
] |
COc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3noc(C)c23)cc1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1cc([N+](=O)[O-])ccc1NCCc1csc(N2CCCC2)n1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCNC(=O)C1 | [
0,
1,
0,
0,
0,
0
] |
CC[C@H](C)OCC(=O)N(c1ccc(C#N)cc1)C1CC1 | [
0,
0,
1,
0,
0,
0
] |
COc1cccc(C(=O)N[C@H](C)c2nnc3n2CCN(Cc2ccc(-c4ccccc4C)cc2)CC3)c1 | [
0,
0,
0,
0,
0,
1
] |
CN(CC(=O)Nc1cccc2ccccc12)C(=O)COc1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)C[C@@H]2C)c1 | [
0,
1,
0,
0,
0,
0
] |
N#Cc1cccc(Cl)c1N[C@@H]1c2ccccc2C[C@@H]1O | [
0,
0,
1,
0,
0,
0
] |
CC/[NH+]=C(/NCc1ccc2c(c1)OCCO2)NCc1cc(C#N)ccc1F | [
0,
0,
1,
0,
0,
0
] |
CC(=O)Nc1ccc(S(=O)(=O)N2CCc3nc(NC(=O)c4cnccn4)sc3C2)cc1 | [
0,
1,
0,
0,
0,
0
] |
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H](C(=O)[O-])C1 | [
0,
0,
0,
0,
0,
1
] |
CN1N=C(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)CCC1=O | [
0,
0,
0,
0,
0,
1
] |
C[C@H]1C[NH+]=C(N2CCN([C@@H](C)c3ccc(C#N)cc3)CC2)S1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(N(C(=O)COc2cc(F)ccc2F)C2CC2)cc1 | [
0,
0,
1,
0,
0,
0
] |
Cc1ccc(C#N)cc1NCc1nnc(-c2ccccc2)n1C | [
0,
0,
1,
0,
0,
0
] |
CN(Cc1cccc(C#N)c1)C(=O)NCCCCn1cc[nH+]c1 | [
0,
0,
1,
0,
0,
0
] |
O=C(c1cc(Cl)ccc1Cl)N(CC1=CC2=CC=N[C@@H]2C=C1)C1CC1 | [
0,
0,
0,
1,
0,
0
] |
N#C/C(=C\c1cn(Cc2ccccc2)nc1-c1cccs1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 | [
0,
1,
0,
0,
0,
0
] |
N#Cc1cccc(NC(=O)CS(=O)(=O)c2nc3ccccc3[nH]2)c1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1cc(NCc2nc(-c3ccsc3)no2)ccc1F | [
0,
0,
1,
0,
0,
0
] |
CN([C@@H]1CCc2ccccc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1F | [
0,
1,
0,
0,
0,
0
] |
N#Cc1ccc(NC(=O)c2ccc(-n3ccnn3)cc2)cc1 | [
0,
0,
1,
0,
0,
0
] |
O=C1C[NH+](CC[C@H]2CCOC2)CCN1c1ccccc1-c1ccccc1 | [
0,
0,
0,
0,
0,
1
] |
O=C(N[C@@H](ON1C(=O)[C@H](O)Oc2ccccc21)C(Cl)(Cl)Cl)c1ccccc1 | [
0,
0,
0,
0,
1,
0
] |
CSc1ccc([C@H]2Nc3ccc(S(N)(=O)=O)cc3[C@H]3C=CC[C@@H]32)cc1 | [
0,
1,
0,
0,
0,
0
] |
N#Cc1cccc(NC(=O)CSc2cc(NCc3ccc(Cl)cc3)ncn2)c1 | [
0,
0,
1,
0,
0,
0
] |
O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 | [
0,
1,
0,
0,
0,
0
] |
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)n1 | [
0,
1,
0,
0,
0,
0
] |
CCCN1CCN(C(=O)c2cncn2CC)C[C@H](Cc2ccccc2-c2ccccc2)C1=O | [
0,
0,
0,
0,
0,
1
] |
C[C@@H](OC(=O)c1cccnc1)C(=O)Nc1ccc(-c2ccccc2)cc1 | [
0,
0,
0,
0,
0,
1
] |
N#Cc1ccc(/C=C/C[NH2+]C2CCCCC2)cc1 | [
0,
0,
1,
0,
0,
0
] |
Cn1ccc(-c2cccc(-c3ccc(C#N)cc3)c2)n1 | [
0,
0,
1,
0,
0,
1
] |
CC(C)c1nnc(CCC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)o1 | [
0,
0,
0,
0,
0,
1
] |
CCN1C(=O)c2ccc(Cl)cc2N[C@@H]1c1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(Br)c3)o2)cc1 | [
0,
1,
0,
0,
0,
0
] |
CC1(C)C=CC(C(=O)c2ccccc2)=CC1 | [
0,
0,
0,
1,
0,
0
] |
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)[C@@H](C)c2ccccc2)cc1 | [
0,
1,
0,
0,
0,
0
] |
C[NH2+]CC(=O)N1C[C@H]2C[C@@H]1C(=O)N2c1cc(-c2ccccc2)ccc1OC | [
0,
0,
0,
0,
0,
1
] |
CC1(C)CN(CC(=O)N2CCCC2)c2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc21 | [
0,
1,
0,
0,
0,
0
] |
CC(=O)Nc1ccc(-c2cccc(C=O)c2)cc1 | [
0,
0,
0,
0,
0,
1
] |
Cc1ccc([C@H](NC(=O)c2cccc(C#N)c2)C2CC2)cc1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(COC(=O)c2nn(-c3ccccc3F)cc2Br)cc1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1cccc(-c2nc([C@H]3CC(=O)N(Cc4cccs4)C3)no2)c1 | [
0,
0,
1,
0,
0,
0
] |
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