smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=Nc1c(Br)cc(Br)c2ccc3c(Br)cc(Br)c(N=O)c3c12 | 0 |
CC(C)(C)c1cc(N=O)cc(C(C)(C)C)c1O | 0 |
O=Nc1ccc2ccccc2c1N=Nc1ccccc1C(=O)O.[NaH] | 0 |
CC(C)(C)c1cc(C(C)(C)C)c(N=O)c(C(C)(C)C)c1 | 0 |
Cl.N=C(N)SSC(=N)N | 1 |
O=C(O)CCSSCCC(=O)O | 0 |
CSSc1ccccc1 | 0 |
CC(C)(C)SSCC(N)C(=O)O | 0 |
CSSCc1ccccc1 | 0 |
Clc1ccc(C=Nc2ccc(SSc3ccc(N=Cc4ccc(Cl)cc4)cc3)cc2)cc1 | 0 |
Oc1ccccc1C=Nc1ccccc1SSc1ccccc1N=Cc1ccccc1O | 0 |
Oc1ccccc1C=Nc1ccc(SSc2ccc(N=Cc3ccccc3O)cc2)cc1 | 0 |
C(=Nc1ccc(SSc2ccc(N=Cc3ccccc3)cc2)cc1)c1ccccc1 | 0 |
NC(CSSCC(N)C(=O)Nc1ccc2ccccc2c1)C(=O)Nc1ccc2ccccc2c1 | 0 |
N.Nc1nc(S)nc(O)c1N=O | 0 |
Nc1nc(N)c(N=O)c(N)n1 | 0 |
Cc1cc(N=O)ccc1O | 0 |
COc1cc(C2Oc3c(OC)cc(C=CC(N)=O)cc3C2C(N)=O)ccc1O | 0 |
COC(=O)C=Cc1cc(OC)c2c(c1)C(C(=O)OC)C(c1ccc(O)c(OC)c1)O2 | 0 |
COc1cc(C2Oc3c(OC)cc(C=CC(=O)O)cc3C2C(=O)O)ccc1O | 1 |
COc1cc(C2c3cc(O)c(OC)cc3C=C(C(N)=O)C2C(N)=O)ccc1O | 0 |
COC(=O)C1=Cc2cc(OC)c(O)cc2C(c2ccc(O)c(OC)c2)C1C(=O)OC | 0 |
O=C(O)Cc1cccc2c(=O)c3ccccc3oc12.[NaH] | 0 |
Cc1cccc2c(=O)c3cccc(CC(=O)O)c3oc12.[NaH] | 0 |
Cc1cccc2oc3c(CC(=O)O)cccc3c(=O)c12.[NaH] | 0 |
Cc1c(Cl)ccc2c(=O)c3cccc(CC(=O)O)c3oc12.[NaH] | 0 |
Cc1cccc2c(=O)c3cccc(C(C)C(=O)O)c3oc12.[NaH] | 0 |
Cc1ccc2c(=O)c3cccc(CC(=O)O)c3[nH]c2c1C.[NaH] | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OCC(=O)N1CCCC1C(=O)NC(CCC(=O)NCCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OCC(=O)NC(C)C(=O)NC(CCC(=O)NCCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O | 0 |
O=c1cc(-c2ccccc2)oc2ccc(Oc3nnnn3-c3ccccc3)cc12 | 0 |
O=c1cc(-c2ccccc2)oc2cc(Oc3nnnn3-c3ccccc3)ccc12 | 0 |
CCOC(=O)Cc1nc2c(N)ncnc2n1C1OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
NC(=O)Cc1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O | 0 |
CCNC(=O)Cc1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O | 0 |
Cn1c(=O)c2c(ncn2CCNC(CO)C(O)c2ccc([N+](=O)[O-])cc2)n(C)c1=O | 0 |
Cn1cnc2c1c(=O)n(CCNCCO)c(=O)n2C | 0 |
CC(=O)CCCCn1c(=O)c2c(nc(Br)n2C)n(C)c1=O | 0 |
C=CCOC1=C(OC(C)=O)C(C2COC(C)(C)O2)OC1=O | 0 |
C=CCC1(OCc2ccccc2)C(=O)C(=O)OC1C1COC(C)(C)O1 | 0 |
CC1(C)OCC(C2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)O1 | 0 |
C=CCOC1=C(OCC=C)C(C2COC(C)(C)O2)OC1=O | 0 |
C=CC(c1ccccc1)C1(OC(C)=O)C(=O)C(=O)OC1C1COC(C)(C)O1 | 0 |
C=CCC1(OC(C)=O)C(=O)C(=O)OC1C1COC(C)(C)O1 | 0 |
COc1ncc(C=C2OC(=O)c3ccccc32)c(OC)n1 | 0 |
Nc1onc2c1Cc1c(noc1N)-c1ccccc1-2 | 0 |
Cn1nc2c(c1N)Cc1c(nn(C)c1N)-c1ccccc1-2 | 0 |
Cc1ccc(S(=O)(=O)NN=CC(=Cc2ccc(Cl)cc2)CC(C=NNS(=O)(=O)c2ccc(C)cc2)=Cc2ccc(Cl)cc2)cc1 | 0 |
COC(=O)C1SCC2C(=O)N(c3ccccc3)C(=O)N21 | 0 |
CN1CCC2(CC1)SCC1C(=O)N(c3ccc(Cl)cc3)C(=O)N12 | 0 |
NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1NC=O | 0 |
NC(=O)c1c(NC=O)ncn1C1OCC(O)C(O)C1O | 0 |
COc1oc(C(=O)NC2CCCCC2)c(-c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1 | 0 |
COc1cc(CNNC(N)=S)cc(OC)c1OC | 0 |
CCOc1c(OC)cc(CNNc2nccs2)cc1OC | 0 |
CCOP(=O)(O)C(Nc1ccc(N=Nc2ccccc2)cc1)c1ccc(C(Nc2ccc(N=Nc3ccccc3)cc2)P(=O)(O)OCC)cc1.[NaH] | 0 |
CCOP(=O)(O)C(Nc1ccc(N=Nc2ccccc2)cc1)c1cccc(C(Nc2ccc(N=Nc3ccccc3)cc2)P(=O)(O)OCC)c1.[NaH] | 0 |
COc1ccc(OC)c(-c2cn3c(n2)sc2ccccc23)c1 | 0 |
CN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)C1CCCCC1 | 0 |
CCOC(=O)C1CC(C(=O)c2ccccc2)N2c3ccccc3-c3ccccc3C12 | 0 |
COc1cc(-c2cc(=O)c3cc4c(=O)cc(-c5cc(OC)c(OC)c(OC)c5)oc4cc3o2)cc(OC)c1OC | 0 |
CC(=O)N1C2=CCCC2(C)c2ccccc21 | 0 |
CN(C)CCCC12CCCCC1=Nc1ccccc12 | 0 |
Cc1ccc(S(=O)(=O)N2CCNCCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 | 0 |
CC(C)C1C(=O)N(c2c(F)c(F)c(F)c(F)c2F)C(=S)N1CCS(=O)c1ccccc1 | 0 |
COc1cc(C)cc2c(-c3c(OC(C)=O)cc(OC(C)=O)c4c3CC(C)N(C(C)=O)C4C)cc(-c3cc(-c4c(OC(C)=O)cc(OC(C)=O)c5c4CC(C)N(C(C)=O)C5C)c4cc(C)cc(OC)c4c3O)c(O)c12 | 0 |
O=C1CC(C(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)OCc2ccccc2)CC(=O)N1 | 0 |
O=C1CC(CC(O)C(O)C(O)CO)CC(=O)N1 | 0 |
O=C1CC(CC(O)C(O)CO)CC(=O)N1 | 0 |
O=C1CC(C(COCc2ccccc2)OCc2ccccc2)CC(=O)N1 | 0 |
O=C1CC(C(O)CO)CC(=O)N1 | 0 |
O=C1CC(CC(=O)C2CCCCC2=O)CC(=O)N1 | 0 |
CC1CC(C)C(=O)C(C(=O)CC2CC(=O)NC(=O)C2)C1 | 0 |
CC1CCC(=O)C(C(=O)CC2CC(=O)NC2=O)C1 | 0 |
CC(C)OC(=O)c1ccc(NCc2cc(O)ccc2O)cc1 | 0 |
CC(C)(C)OC(=O)c1ccc(NCc2cc(O)ccc2O)cc1 | 0 |
Cc1c(C)n(-c2ccccc2)c2nc(S(C)=O)nc(S(C)=O)c12 | 0 |
C=C(CC1CCCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1 | 0 |
CC1(O)OC(=O)C2=C1CCC1C2CCC2(C)C(O)CCC12 | 0 |
CC(=O)OCC1C(C(C)OC(C)=O)CCC2C1CCC1(C)C(OC(C)=O)CCC21 | 1 |
CS(=O)(=O)CCC1CCC(=O)O1 | 0 |
CCOC(=O)C1CCC(=O)N1C(=O)c1ccccc1 | 0 |
O=C(c1ccc([N+](=O)[O-])cc1)N1CCCC1 | 0 |
CC(=O)OC1CCC2C3CCC4=C(C(=O)C=CC4(C)OC(C)=O)C3CCC12C | 0 |
CC(=O)Oc1cc(Cl)c(C)c2c1C1CCC3(C)C(OC(C)=O)CCC3C1CC2 | 0 |
CC(=O)Oc1ccc(C)c2c1C1CCC3(C)C(OC(C)=O)CCC3C1CC2 | 0 |
CC(=O)Oc1cc(OC(C)=O)c2c(c1C)CCC1C2CCC2(C)C(OC(C)=O)CCC12 | 0 |
CC(=O)Oc1cc(C)c(OC(C)=O)c2c1C1CCC3(C)C(OC(C)=O)CCC3C1CC2 | 0 |
O=C1CCCCC1C(O)CC1CC(=O)N(c2ccccc2)C(=O)C1 | 0 |
O=C1CC(CC(O)C2CCCCC2O)CC(=O)N1c1ccccc1 | 0 |
CC(C)(C)C1CCC(O)C(C(O)CC2CC(=O)N(c3ccccc3)C(=O)C2)C1 | 0 |
CC1CCC(=O)C(C(=O)CC2CC(=O)N(C)C(=O)C2)C1 | 0 |
CCC1CCC2C(CCC3(C)C(OC(C)=O)CCC23)C1C(=O)OC | 0 |
COC(=O)C1C(C(C)=O)CCC2C1CCC1(C)C(OC(C)=O)CCC21 | 0 |
COC(=O)C1C2CCC3(C)C(OC(C)=O)CCC3C2CCC1C1(C)SCCS1 | 1 |
CC1=NNC(=O)C2C1CCC1C2CCC2(C)C(O)CCC12 | 0 |
COC1CC2C3CCC(C(C)CO)C3(C)CCC2C2(C)CCC3CC312 | 0 |
COC1CC2C3CCC(C(C)COC(C)=O)C3(C)CCC2C2(C)CCC3CC312 | 0 |
CCC1CCC2C(CCC3(C)C(O[N+](=O)[O-])CCC23)C1C(C)=O | 0 |
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