smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cl.O=C(O)C1Cc2c([nH]c3ccccc23)C=N1 | 0 |
COC(=O)C1Cc2c([nH]c3ccccc23)C=N1.Cl | 0 |
O=C(O)c1cc2c(cn1)[nH]c1ccccc12 | 0 |
CCOC(=O)C(=CNC(Cc1c[nH]c2ccccc12)C(=O)OC)C(=O)OCC | 0 |
CC1=NC(C(=O)O)Cc2c1[nH]c1ccccc21 | 0 |
C=CC1C=Cc2c(OC)cccc2C1COP1(=S)NC(C)C(c2ccccc2)O1 | 0 |
O=c1ccc2c(cc3ccc4cccc5ccc2c3c45)o1 | 0 |
CC(C)C1CC=CC2C3C(C)(O)CCC(Br)C3(C)CCC21CBr | 0 |
O=S(=O)(C=CCS(=O)(=O)c1ccccc1)c1ccccc1 | 0 |
O=S(=O)(C=CC(=Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 | 0 |
C=C(C(=C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
O=S(=O)(C1=CC(S(=O)(=O)c2ccccc2)COC1)c1ccccc1 | 0 |
COC(=O)C1=CC2OC1(C)CCC2=O | 0 |
COC1(OC)CCC2(C)OC(c3ccccc3)C1O2 | 0 |
CC1(C)CC2(S(=O)(=O)c3ccccc3)ON1CC2S(=O)(=O)c1ccccc1 | 0 |
O=S(=O)(C1=CC(S(=O)(=O)c2ccccc2)CN(Cc2ccccc2)C1c1ccccc1)c1ccccc1 | 0 |
CC1CC2(S(=O)(=O)c3ccccc3)ON1CC2S(=O)(=O)c1ccccc1 | 0 |
O=S(=O)(C1=CC(S(=O)(=O)c2ccccc2)CN(Cc2ccccc2)C1c1cccc2ccccc12)c1ccccc1 | 0 |
O=S(=O)(c1ccccc1)C1CN2OC1(S(=O)(=O)c1ccccc1)CC2c1ccc(Br)cc1 | 0 |
O=S(=O)(c1ccccc1)C1CN2OC1(S(=O)(=O)c1ccccc1)CC21CCCCC1 | 0 |
O=S1(=O)CCN2OCC1C2c1cccc2ccccc12 | 0 |
C=C1C2Oc3ccccc3C1N(c1ccccc1)O2 | 0 |
CC(OCc1ccccc1)C1OC2(C)CCC(=O)C1O2 | 0 |
COC(=O)C1=C(C(=O)OC)C2(C)OC1C(=O)C21CC1 | 0 |
COC(=O)C1=CC2OC1(C)C1(CC1)C2=O | 0 |
O=S(=O)(c1ccccc1)C(CN1CCCCC1)S(=O)(=O)c1ccccc1 | 0 |
CC(=NO)C1CC=C(S(=O)(=O)c2ccccc2)C1 | 0 |
CC(C)(C)C(=O)OCC(COC(=O)C(C)(C)C)[N+](=O)[O-] | 0 |
O=S(=O)(c1ccccc1)C1(C2(S(=O)(=O)c3ccccc3)CCN=N2)CCN=N1 | 0 |
O=S(=O)(c1ccccc1)C1CN(Cc2ccccc2)CCN(Cc2ccccc2)C1 | 0 |
C=C(CS(=O)(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-] | 0 |
CC(=O)COC(=O)CC(C)=O | 0 |
C=C(C)S(=O)(=O)c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)C2CC2(Cl)Cl)cc1 | 0 |
C=C(CS(=O)(=O)c1ccccc1)C(=O)OCC | 0 |
C=C(C)CC(OC(=O)C(C)(C)C)c1ccccc1 | 0 |
CCOC(=O)CC(C)OC1CCCCO1 | 0 |
CC#CCC(OC(C)=O)c1ccccc1 | 0 |
CN(C)C1CCC2(CC1)OCCO2 | 0 |
NC(=S)NN=C1CC(c2ccccc2)Nc2ccccc21 | 0 |
COC1=CC(=O)c2c(O)c(CO)cc(O)c2C1=O | 0 |
O=[N+]([O-])c1ccc(Nc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1 | 0 |
NNC1=Cn2c(nc3ccccc32)NN1 | 0 |
OCC=Cc1ccc(O)c(O)c1 | 0 |
Cc1ccc(C=CCO)cc1 | 0 |
OCC=Cc1ccc(Cl)cc1 | 0 |
OCC=Cc1cccc(Cl)c1 | 0 |
O=C(O)CCc1ccc(O)c(O)c1 | 0 |
O=C(O)c1cc(Cc2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2c1O | 0 |
OCC1OC(n2cnc3c(I)ncnc32)C(O)C1O | 0 |
CCNC(=O)C(O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C | 0 |
COC(=O)C1CSC(=S)N1C(=O)CC1CC=CCC1CC(=O)Sc1ccccc1 | 0 |
c1ccc2c(c1)nc1n2CSC1 | 0 |
Clc1ccc(C2SCc3nc4ccccc4n32)cc1 | 0 |
COc1ccc(C2SCc3nc4ccccc4n32)cc1 | 0 |
CC(=O)OCN(C)c1nc(N(C)COC(C)=O)nc(N(C)COC(C)=O)n1 | 0 |
O=c1ccc2cc3ccc4cccc5ccc(c2o1)c3c45 | 0 |
Cc1cc2cc3ccc4cccc5ccc(c2oc1=O)c3c45 | 0 |
Cc1cc(=O)oc2c1cc1ccc3cccc4ccc2c1c34 | 0 |
O=c1c(O)c(O)c(=O)c(=O)c1=O.[KH] | 0 |
O=S1(=O)CC(O)C(O)CS1 | 1 |
Cc1ccc(SSCC(O)C(O)CSSc2ccc(C)cc2)cc1 | 0 |
OCC(O)CSSCC(O)C(O)CSSCC(O)CO | 0 |
Cc1ccc(S(=O)(=O)OC2CSSCC2OS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
Cc1ccc(S(=O)(=O)OC2CSS(=O)CC2OS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
Cc1ccc(S(=O)(=O)SCC=CCSS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
O=S(=O)(O)SCC=CCSS(=O)(=O)O.[NaH] | 0 |
O=S1Cc2ccccc2CSS1 | 0 |
O=S1Cc2ccccc2CS1 | 0 |
Cc1ccc(S(=O)(=O)SCc2ccccc2CSS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
O=S(O)CCCCSSCc1ccccc1CSSCCCCS(=O)O.[NaH] | 0 |
Cl.NCCCNCCSSCCCCS(=O)O | 0 |
Cl.NCCSSCC=CCSSCCN | 0 |
Cl.NCCSSCc1ccccc1CSSCCN | 0 |
Cl.NCCCNCCSSCC=CCSSCCNCCCN | 0 |
Cl.NCCCNCCSSCc1ccccc1CSSCCNCCCN | 0 |
Cc1ccc(S(=O)OC23CC4CC(CC(C4)C2)C3)cc1 | 0 |
Cc1ccc(S(=O)OCC23CC4CC(CC(C4)C2)C3)cc1 | 0 |
Cc1ccc(S(=O)OC2C3CC4CC(C3)CC2C4)cc1 | 0 |
Cc1ccc(S(=O)OC2c3ccccc3Cc3ccccc32)cc1 | 0 |
Cc1ccc(S(=O)OCc2c(C)c(C)c(COS(=O)c3ccc(C)cc3)c(C)c2C)cc1 | 0 |
O=C(CSSCC(=O)Nc1ccc(Br)cc1)Nc1ccc(Br)cc1 | 0 |
O=C(CSSCC(=O)OCCS(=O)(=O)Nc1ccc(Br)cc1)OCCS(=O)(=O)Nc1ccc(Br)cc1 | 0 |
COc1c(Cl)cc(Cl)cc1S(=O)O.[NaH] | 0 |
O=S(O)c1cc(Cl)cc(Cl)c1OCc1ccccc1.[NaH] | 0 |
O=S(OC12CC3CC(CC(C3)C1)C2)c1cc(Cl)cc(Cl)c1OCc1ccccc1 | 0 |
COc1c(Cl)cc(S(=O)O)cc1Cl.[NaH] | 0 |
O=S(O)c1cc(Cl)cc(Cl)c1O | 0 |
COS(=O)c1cc(Cl)cc(Cl)c1O | 0 |
COS(=O)c1cc(Cl)cc(Cl)c1OC(=O)CSSCC(=O)Oc1c(Cl)cc(Cl)cc1S(=O)OC | 0 |
COS(=O)CCOC(=O)c1ccccc1SSc1ccccc1C(=O)OCCS(=O)OC | 1 |
O=S(O)c1cc(Cl)c(O)c(Cl)c1 | 0 |
COc1c(Cl)cc(S(=O)OC)cc1Cl | 0 |
Cc1ccc(SSCCCCCS(=O)O)cc1.[NaH] | 0 |
O=S(O)CCCCCSSc1ccccc1.[NaH] | 0 |
O=S(O)CCCCCSSSCCCCCS(=O)O.[NaH] | 0 |
O=S(O)CCCSSSCCCS(=O)O.[NaH] | 0 |
O=S(O)CCCCCSSc1ccc(Cl)cc1.[NaH] | 0 |
Cc1ccc(SSCCCS(=O)O)cc1.[NaH] | 0 |
O=S(O)CCCSSc1ccccc1.[NaH] | 0 |
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