smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOC(=O)c1c(N)ssc1=S | 1 |
COc1cc(C(=O)NCCS(=O)(=O)O)cc(OC)c1OC | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN(C)C56CC7CC(CC(C7)C5)C6)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | 0 |
CCCCCCCCN(N=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4)C12CC3CC(CC(C3)C1)C2 | 0 |
O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2cccc(Cl)c2)CC1 | 0 |
CCn1cc(C(=O)O)c(=O)c2cccc(OC)c21 | 0 |
CNCC(=O)NC(CO)C(=O)NC(CO)C(=O)NC1C(C(N)=O)OC(n2ccc(=N)[nH]c2=O)C(O)C1O | 0 |
CC1=CC2OC3CC4OC(=O)C=CC=CC(C(C)O)OCCC(C)C(O)C(=O)OCC2(CC1)C4(C)C31CO1 | 0 |
COc1cc2c(c(OC)c1OC)CCc1cnoc1-2 | 0 |
CCOC(=O)c1cnc2oc(C=NN3CC(CN4CCOCC4)OC3=O)cc2c1O | 0 |
CN1C(=O)C(C)(C)C(=O)c2ccccc21 | 0 |
CN1CC(C)(C)C(=O)c2ccccc21 | 0 |
CN1CC(C)(C)C(O)c2ccccc21 | 0 |
CCC12C=CCN3CCC4(c5cc(C(c6ccccn6)c6cc7ccccc7n6C)c(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32 | 0 |
CCOP1(=O)OCC(C(C)(C)C)CO1 | 0 |
O=C(CC1(O)C(=O)Nc2ccc(Br)cc21)c1ccc2c(c1)OCO2 | 0 |
O=C1C2CCCC3CCCC(C(=O)N1NC1CCCCC1)C32 | 0 |
N#CC(=Cc1cc(Cl)ccc1O)C1CCC([N+](=O)[O-])CC1 | 0 |
CC(=O)ON1C(=O)c2cccc3cccc(c23)C1=O | 0 |
COc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)ccc1O | 0 |
Cc1ccc(C(C#N)=Cc2ccc3c(c2)OCO3)cc1 | 0 |
O=C1C2CCCC3CCCC(C(=O)N1O)C32 | 0 |
COc1ccc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)cc1OC | 1 |
COc1ccc(Nc2ccc3c4c(cccc24)C(=O)N(c2ccc(OC)cc2)C3=O)cc1 | 0 |
COc1ccc(CCN2C(=O)c3cccc4c(Sc5ccccc5[N+](=O)[O-])ccc(c34)C2=O)cc1OC | 0 |
COc1ccc(CCN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)cc1 | 0 |
N#Cc1c(N=Cc2cc(Cl)cc(Cl)c2O)sc2c1CCC2 | 0 |
N#Cc1c(N=Cc2ccccc2Cl)sc2c1CCC2 | 0 |
CCOc1ccc(C=C(C#N)c2cccc(Cl)c2)cc1 | 0 |
N#CC(=Cc1cccc2ccccc12)c1ccc(Cl)cc1 | 0 |
CCOC(=O)c1ccc(NC(=S)Nc2ncccc2C)cc1 | 0 |
Cc1cccnc1NC(=S)Nc1ccccc1Cl | 0 |
Cc1cccnc1NC(=S)Nc1cccc(C(F)(F)F)c1 | 0 |
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1C(Cc1ccccc1)c1ccccc1 | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCCCN1C(=O)c2cccc3cccc(c23)C1=O | 0 |
Cc1ccc(C(C#N)=Cc2cccc([N+](=O)[O-])c2)cc1 | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1C(Cc1ccccc1)c1ccccc1 | 0 |
O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1CCc1ccccn1 | 0 |
CC(O)CN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O | 0 |
COc1ccc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-] | 0 |
CCc1ccc(C(C#N)=Cc2cccc3ccccc23)cc1 | 0 |
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCc1ccccn1 | 0 |
CCc1ccc(C(C#N)=Cc2ccccc2Cl)cc1 | 0 |
CC12CCC(c3sc(N)c(C#N)c31)C2(C)C | 0 |
Cc1ccc2c(c1)Nc1ccccc1C(=O)N2 | 0 |
COc1ccc(C(C#N)=Cc2ccc(N(C)CCC#N)cc2)cc1 | 0 |
CN(CCC#N)c1ccc(C=C(C#N)c2ccc(Br)cc2)cc1 | 0 |
CCc1ccc(C(C#N)=Cc2ccc(N(C)CCC#N)cc2)cc1 | 0 |
CC(=O)Nc1ccc(C(C#N)=Cc2ccc(N(C)CCC#N)cc2)cc1 | 0 |
CN(CCC#N)c1ccc(C=C(C#N)c2ccc(Cl)cc2)cc1 | 0 |
O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1CC1CCCO1 | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1NCCO | 0 |
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1Cc1cccnc1 | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1CC1CCCO1 | 0 |
O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1NCCO | 0 |
CCc1ccc(C(C#N)=Cc2ccc(OC)cc2)cc1 | 0 |
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCCN(CCO)CCO | 0 |
CCOC(=O)NN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O | 0 |
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1Cc1ccccc1 | 0 |
CC(CO)(CO)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O | 0 |
COc1ccc2c(c1)N(C)CCCC2=O | 0 |
O=[N+]([O-])c1c(Cl)ccc2nsnc12 | 0 |
O=C(Nc1ccccc1)N1CCC2N(C(=O)Nc3ccccc3)CCC3N(C(=O)Nc4ccccc4)CCC1N23 | 0 |
N=C1SCCS1 | 0 |
CCCCOP(=O)(C=Cc1ccc([N+](=O)[O-])cc1)OCCCC | 0 |
Cc1ccc2nsnc2c1[N+](=O)[O-] | 0 |
Clc1ccc(SSc2ccc(Cl)cc2Cl)c(Cl)c1 | 0 |
ClC1c2ccccc2-c2nsnc2C1Cl | 0 |
O=C(Nc1ccc(Cl)cc1)Nc1cccc2nsnc12 | 0 |
O=Nc1ccc(Cl)cc1 | 0 |
CN1C(=O)CCSC1=S | 0 |
N#CNC(=N)NP(=O)(Oc1ccccc1)Oc1ccccc1 | 0 |
CCCCN.N#CNC(=N)NP(=O)(Oc1ccccc1)Oc1ccccc1 | 0 |
CCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
c1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
CC(=O)NC(CSSCC(NC(C)=O)C(=O)O)C(=O)O | 0 |
COc1ccc(Cl)cc1NC(=O)Nc1cc(C)ccn1 | 0 |
CCOC(=O)c1ccc(NC(=O)Nc2cc(C)ccn2)cc1 | 0 |
CCc1ccccc1NC(=O)Nc1cc(C)ccn1 | 0 |
Cc1cccc(NC(=O)Nc2cccc(Cl)c2Cl)n1 | 0 |
Cc1ccnc(NC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c1 | 0 |
Cc1cccc(NC(=O)Nc2ccccc2)n1 | 0 |
Cc1cccc(NC(=O)Nc2ccccc2Cl)n1 | 0 |
Cc1ccnc(NC(=O)Nc2ccccc2Cl)c1 | 0 |
Cc1ccnc(NC(=O)NC2CCCCC2)c1 | 0 |
CC(C)(C)NC(=O)Nc1ccccn1 | 0 |
O=C(Nc1ccccn1)NC1CCCCC1 | 0 |
O=C1Nc2cccc3c2N(CCC3)C2=C1CCC2 | 0 |
O=C1C=C(C23CC4CC(CC(C4)C2)C3)N2CCCc3cccc(c32)N1 | 0 |
O=C1C=C(C23CC4CC(CC(C4)C2)C3)Nc2ccccc2N1 | 0 |
COc1ccc(C=C2N=C(C=Cc3ccccc3)OC2=O)cc1OC | 0 |
COC(=O)C=Cc1c[nH]c2nccnc12 | 0 |
CN(C)P1(=O)N(c2ccccc2)P(=O)(N(C)C)N1c1ccccc1 | 0 |
CS(=O)(=O)NOCCCCONS(C)(=O)=O | 0 |
NC(=[Se])c1ncn(C2OC(CO)C(O)C2O)c1N | 0 |
Cc1ccnc(NC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1 | 0 |
CSc1ccc(NC(=O)Nc2cccc(C)n2)cc1 | 0 |
CSc1ccc(NC(=O)Nc2cc(C)cc(C)n2)cc1 | 0 |
Cn1ccnc1Oc1ccc(Cl)cc1 | 0 |
NC(Cc1csc2ccccc12)C(=O)O | 0 |
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