smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
O=C1C(c2c[nH]c3ccccc23)=Nc2ccc(Br)cc21 | 0 |
O=Nn1cc(-c2cc3ccccc3n2N=O)c2ccccc21 | 0 |
O=C1C(=C2Nc3cc4c(cc3C2=O)OCO4)Nc2cc3c(cc21)OCO3 | 0 |
COc1ccc(CC(=O)C2C(=O)N(C)c3ccccc32)cc1OC | 0 |
O=C1c2cc([N+](=O)[O-])ccc2NC1(c1c[nH]c2ccccc12)c1c[nH]c2ccc(Br)cc12 | 0 |
Cc1ccc(O)c(N=O)c1 | 0 |
O=[N+]([O-])c1ccc(O)c(CN(Cc2ccccc2)Cc2c(O)ccc3ccccc23)c1 | 0 |
Cc1c2c(cc3c1OCN(Cc1ccccc1)C3)CN(Cc1ccccc1)CO2 | 0 |
CCOC(=O)NC(NC(=O)OCC)C(NC(=O)OCC)NC(=O)OCC | 0 |
OC(OCC(COC(O)C(Br)Br)(COC(O)C(Br)Br)COC(O)C(Br)Br)C(Br)Br | 0 |
CC1(C)NC(=O)N(C(C)(C)C(=O)O)C1=O | 0 |
COc1ccc2c(c1O)C13CCN(C)C(C2)C12C=CC(=O)C3c1c(O)ccc(O)c12 | 0 |
COc1ccc2c3c1OC1C4(OC)C=CC5(c6c(OC)ccc(O)c64)C(C2)N(C)CCC315 | 0 |
O=C(Cc1ccccc1)c1ccc(O)cc1O | 0 |
CC(C)=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1c1ncn[nH]1 | 0 |
Cc1ccc(C(CO)(CO)OC(CO)(CO)c2ccc(C)c(C)c2)cc1C | 0 |
CC1=Nc2ccccc2N=C(C)C1 | 0 |
Cc1ccc(S(=O)(=O)N2CC(O)C=Cc3ccccc32)cc1 | 0 |
c1ccc(C2=Nc3ccccc3N=C3CCCC32)cc1 | 0 |
CCOC(=O)C1(Br)CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O | 0 |
O=C(C[PH](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1 | 0 |
CC1(C)C(=C(C#N)C#N)C(C)(C)C1=C(C#N)C#N | 0 |
NNC(=O)NP(=O)(NC(=O)NN)NC(=O)NN | 0 |
O=C(NNc1ccccc1)NP(=O)(NC(=O)NNc1ccccc1)NC(=O)NNc1ccccc1 | 0 |
NC1=C(Br)C(=O)c2ncccc2C1=O | 0 |
CC(=O)OCC1OC(n2cnc([N+](=O)[O-])c2Br)C(OC(C)=O)C1OC(C)=O | 0 |
O=c1n(-c2ccccc2)c(=O)n(-c2ccccc2)c(=O)n1-c1ccccc1 | 0 |
C=CCOc1cc2c(ccc1=O)-c1c(cc(OC)c(OC)c1OC)CCC2NC(C)=O | 0 |
COc1cc2c(C)cc(=O)oc2cc1O | 0 |
O=C(C[PH](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 | 0 |
O=C(CCCC(=O)NN=Cc1ccc(O)c(O)c1)NN=Cc1ccc(O)c(O)c1 | 0 |
O=C(NP(=O)(Nc1ccccc1)Nc1ccccc1)N1CC1 | 0 |
CCOC(=O)NP(=O)(NNc1ccccc1)NNc1ccccc1 | 0 |
CCOC(=O)NP(=O)(NC(=O)OCC)NC(=O)OCC | 0 |
CCOC(=O)C(C)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 | 0 |
CCOC(=O)C(C)(c1c(C)n(C)c2ccccc12)c1c(C)n(C)c2ccccc12 | 0 |
CCOC(=O)N1C=Cc2c(c3ccccc3n2C)N1C(=O)OCC | 0 |
CCCC1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1 | 0 |
Nc1c2c(nc(O)c1N=O)CCC2 | 0 |
O=C1OC(=O)C2C1C=C(c1ccccc1)C1C3C=CC(C4C(=O)OC(=O)C34)C21 | 0 |
O=C1C(c2ccccc2)C2C=CC(C2)N1O | 0 |
CC1(CCC#N)CCC(=N)C=C1O | 0 |
Cc1ccc2nn(-c3ccc(O)cc3)[n+](=O)[c-]2c1 | 0 |
Cc1ccc2nn(-c3ccc(O)cc3)nc2c1 | 0 |
CCOC1(OCC)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C1[N+](=O)[O-] | 0 |
O=C(Cc1ccccc1)ONC(CCCCNC(=O)OCc1ccccc1)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(CCCCNC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)cc2)cc1 | 0 |
CC(=O)OC1C2OC2C2OC2(COC(=O)c2ccccc2)C1OC(C)=O | 0 |
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C | 0 |
COC1Nc2c(ccc(C)c2O)C(=O)N2C=C(C=CC(N)=O)CC12 | 0 |
CCC(=O)OCNC(=O)NNC(=O)CCCC(=O)NNC(=O)NCOC(=O)CC | 0 |
O=C(CCCC(=O)NNC(=O)Nc1ccc(N=Nc2ccccc2)cc1)NNC(=O)Nc1ccc(N=Nc2ccccc2)cc1 | 0 |
O=C1CCCC(=O)NNC(=O)Nc2ccc(cc2)Cc2ccc(cc2)NC(=O)NN1 | 0 |
O=C1CCCC(=O)NNC(=O)NCCCCCCNC(=O)NN1 | 0 |
CC1(C)C=CC2=C(O1)C(=O)c1ccccc1C2=O | 0 |
Nc1ccc(C=CC2(CCl)OCCO2)cc1 | 0 |
COc1ccc2c(c1)C13CCCC(C)(C(=O)NC1)C3CC2 | 0 |
Cc1ncc(CC#N)c2c1OC(C)(C)OC2 | 0 |
CNC(=NCc1ccccc1)NC.O=S(=O)(O)O | 0 |
CC(=O)Nc1ccc(OC(C)(C)C)cc1 | 0 |
COc1ccc(OC)c(C(O)C(C)NC(C)(C)C)c1 | 0 |
O=[N+]([O-])OCC(O[N+](=O)[O-])C(CO[N+](=O)[O-])O[N+](=O)[O-] | 0 |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 0 |
C[N+](C)(CCOc1ccccc1)Cc1cccs1.O=S(=O)(O)c1ccc(Cl)cc1 | 0 |
Cc1nc(NCc2ccccc2)c2cc[nH]c2n1 | 0 |
CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12 | 0 |
O=c1[nH]c2nn(-c3ccccc3)cc2c(=O)n1OS(=O)(=O)c1ccccc1 | 0 |
O=c1[nH]c2cn(-c3ccccc3)nc2c(=O)n1O | 0 |
O=c1[nH]c2nn(-c3ccccc3)cc2c(=O)n1O | 0 |
Oc1ccnc(SSc2nccc(O)n2)n1 | 0 |
CNC(=S)NNC(=O)NP(=O)(NC(=O)NNC(=S)NC)NC(=O)NNC(=S)NC | 0 |
CNNC(=O)NP(=O)(NC(=O)NNC)NC(=O)NNC | 0 |
COC(=O)C(NC(=O)C(C)NC(=O)OC(C)(C)C)C(C)O | 0 |
O=C1CCCc2nc(O)ccc21 | 0 |
CCCCCCN(CCCCCC)CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CN(CCCCCC)CCCCCC)cc2)cc1 | 0 |
CCCCCCN(CCCCCC)C(F)(F)C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C(F)(F)N(CCCCCC)CCCCCC)cc2)cc1 | 0 |
CC(C)(CCCCC(C)(C)NC(=O)Nc1ccc(Cl)c(Cl)c1)NC(=O)Nc1ccc(Cl)c(Cl)c1 | 0 |
N#CCC1COc2ccccc2O1 | 0 |
CCN(CC)CCNc1nc(N)c(C#N)c(C#N)c1C#N | 0 |
CON(C)c1nc(Cl)nc(N(C)OC)n1 | 0 |
COc1cc(C(=O)N(C)N(C)C)cc(OC)c1OC | 0 |
N#CCCN(CCC#N)C(=O)Nc1cccc2ccccc12 | 0 |
CC(O)CN1c2ccccc2Sc2ccc(Cl)cc21 | 0 |
CC(Cl)CN1c2ccccc2Sc2ccc(Cl)cc21 | 0 |
CCOC(=O)C(CC1COc2ccccc2O1)C(=O)OCC | 0 |
O=C(O)CCC1COc2ccccc2O1 | 0 |
CCOC(C(=O)N(C)CCN(C)CCc1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
O=C(NC1CCCCC1)NS(=O)(=O)c1ccc2c(c1)CCC2 | 0 |
CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I | 0 |
O=c1oc2c(cc1O)oc(=O)c1cc(O)c(O)c(O)c12 | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1Cc1ccccc1 | 0 |
CC(C=CC(O)=C1C(=O)CNC1=O)=CC(C)C1OC2(C)OC(C(=O)C3OC32C)C1C | 0 |
Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1 | 0 |
CC[N+]12CC[N+](CC)(CC1)C2.[O-][Cl+3]([O-])([O-])O | 0 |
COc1cc(C[N+]23CC[N+](Cc4cc(OC)cc(OC)c4)(CC2)C3)cc(OC)c1 | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1 | 0 |
O=C(Oc1ccc(N=Cc2ccc3c(c2)OCO3)cc1)Oc1ccc(N=Cc2ccc3c(c2)OCO3)cc1 | 0 |
[N-]=[N+]=NC(=O)c1ccc(S(=O)(=O)c2ccc(F)cc2)cc1 | 0 |
C=CC(C)(C)c1c(OC(C)=O)cc2oc3c(OC(C)=O)c(OC(C)=O)cc(CC=C(C)C)c3c(=O)c2c1O | 0 |
CC1c2nc(N)nc(N)c2CN1C(=O)c1ccccc1 | 0 |
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