smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=S(O)CCCSSCCCCSSCCCS(=O)O.[NaH] | 0 |
O=S(O)CCCCCSSCCCCSSCCCCCS(=O)O.[NaH] | 0 |
Cc1ccc(SSCCCCS(=O)O)cc1.[NaH] | 0 |
COc1cc(OC)c(SSCCCCS(=O)O)c(OC)c1.[NaH] | 0 |
O=S(O)CCCCSSCCCCS(=O)(=O)S.[NaH] | 0 |
O=S(O)CCCCSSCC(O)C(O)CSSCCCCS(=O)O.[NaH] | 0 |
NC(CCC(=O)NC(CSSCCCCS(=O)O)C(=O)NCC(=O)O)C(=O)O.[NaH] | 0 |
O=S(O)CCCCSSCCCCSSCCCCS(=O)O.[NaH] | 0 |
CCCCCCCCCCNCCSSCc1ccc(Cl)cc1.Cl | 0 |
CCOCc1cc(=O)c2c(OC)cc3c(c2o1)CCC(C)(C)O3 | 0 |
CCOCc1cc(=O)c2c(O)cc3c(c2o1)CCC(C)(C)O3 | 0 |
CC1(C)CCc2cc3c(-c4ccccc4)cc(=O)oc3cc2O1 | 0 |
CC1Oc2c(c(O)cc3oc(=O)cc(-c4ccccc4)c23)C(=O)C1C | 0 |
CC1(C)CCc2cc3c(cc2O1)OC(C)(C)C1c2c(ccc4c2CCC(C)(C)O4)OC31 | 0 |
CC1(C)CCc2ccc(OCCC(=O)O)cc2O1 | 0 |
CC1(C)CCc2cc3c(cc2O1)OC(C)(C)CC3=O | 0 |
C=CC(C)(C)N1c2ccccc2C2(O)CC3C(=O)N4C=CC(C)(C)c5[nH]c6ccccc6c5C=C4C(=O)N3C12 | 0 |
O=C1OCC(Cc2ccccc2)N1C(=O)C1NC(=S)OC1Cc1ccc(OCc2ccccc2)cc1 | 0 |
C=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O | 0 |
O=C1C=C(C2CCCO2)C(=O)c2c(O)ccc(O)c21 | 0 |
CC(C1=CC(=O)c2c(O)ccc(O)c2C1=O)C1=CC(=O)c2c(O)ccc(O)c2C1=O | 0 |
O=C1C=C(C(O)CCO)C(=O)c2c(O)ccc(O)c21 | 0 |
O=C(Nc1cccc2ccccc12)Oc1ccccc1C1CCCCC1 | 0 |
O=C(Nc1ccccc1)Oc1ccccc1C1CCCCC1 | 0 |
Cc1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1 | 0 |
CC(C)c1cccc(C(C)C)c1NC(=S)Nc1ccccc1 | 0 |
O=C(Oc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1 | 0 |
O=[N+]([O-])c1cc(Cl)ccc1OCc1ccccc1 | 0 |
Cl.Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
Cc1ccc(Oc2ccc(C)cc2[N+](=O)[O-])cc1 | 0 |
COc1ccc(Oc2ccccc2N)cc1.Cl | 0 |
Cc1ccc(Oc2ccccc2N)cc1.Cl | 0 |
Cc1ccc(Oc2ccc(C)cc2N)cc1.Cl | 0 |
O=[N+]([O-])c1ccccc1S(=O)(=O)c1ccccc1 | 1 |
Cc1ccc(Sc2ccccc2[N+](=O)[O-])cc1 | 0 |
COc1ccc(Sc2ccccc2[N+](=O)[O-])cc1 | 0 |
COc1ccc(S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 | 1 |
Cl.Nc1ccccc1S(=O)(=O)c1ccccc1 | 1 |
COc1ccc(Sc2ccccc2N)cc1.Cl | 0 |
Cl.Nc1ccccc1Sc1ccc(Cl)cc1 | 0 |
COC1C2(O)C(=O)N3C=CC(C)(C)c4[nH]c5ccccc5c4C=C3C(=O)N2C23C(C)C(C)(C)N2c2ccccc2C13O | 0 |
Cc1ccc(C)n1C1CCOC1=O | 0 |
O=Cc1ccc(C=O)n1C1CCOC1=O | 0 |
O=S1(=O)CC#CCC(CO)C(CO)CC#CC1 | 0 |
O=S(=O)(CC#CCO)c1ccccc1 | 0 |
O=S(=O)(C=C=CCO)c1ccccc1 | 0 |
O=S(=O)(CC#CCO)c1c2ccccc2cc2ccccc12 | 0 |
O=S(=O)(CC#CCO)c1ccc2ccccc2c1 | 0 |
O=S(=O)(CC#CCO)c1cccc2ccccc12 | 0 |
COC(=O)C=Cc1ccc2nncnc2c1.COC(=O)C=Cc1ccc2nncnc2c1 | 0 |
OCC(O)C(O)C(O)C(O)c1nnn[nH]1 | 0 |
OCC(O)C(O)C(O)c1nnn[nH]1 | 0 |
O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Cl)cn2)c([N+](=O)[O-])c1 | 0 |
C=CCC(C)C(=O)CP1(=O)OC(C)CCN1C(C)(C)C | 0 |
CC1CCN(C(C)(C)C)P(=O)(Cc2ccccc2)O1 | 0 |
CC12CP(=O)(c3ccccc3)CC1C2(Cl)Cl | 0 |
COP1(=O)CC2C(Cl)(Cl)C2(C)C1 | 0 |
CC1=CP(=O)(c2ccccc2)C=C(C)C1=C(Cl)Cl | 0 |
COCN1C(=O)C2CC(C=CC(N)=O)=CN2C(=O)c2ccccc21 | 0 |
CCOCN1C(=O)C2CC(C=CC(=O)OC)=CN2C(=O)c2ccccc21 | 0 |
COc1cc2c(cc1OC)-c1c3cc(O)ccc3nn[n+]1CC2.[Cl-] | 0 |
O=[N+]([O-])C1(CO)COC(CCc2ccccc2)OC1 | 0 |
C=CC1(O)CCC(C(C)(C)C)CC1CC(=C)Br | 0 |
COC(=O)CC1COC(C)(C)O1 | 0 |
CC1CCC(C(C)C)C(O)(CC(N)=O)C1 | 0 |
C(=NCCN=Cc1cccc2ccccc12)c1cccc2ccccc12 | 0 |
C=C1C2CCCC1C1(S(C)(=O)=O)CCCCC21O | 0 |
CC(=O)OC1(Sc2ccccc2)CC2C3COC(C)(C)OC3CCC2(C)CC1=O | 0 |
CC1(C)OC2CC(O)(CO)CC(O)C2O1 | 0 |
COC1CCC2CC(=O)CCC2(C)C1=O | 0 |
CC1=C2CCCC2CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 | 0 |
COC1CC2C3C(=NNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])CCC2(C)C3C1 | 0 |
CC12CC(Br)(Br)C(=O)C3C1CCCC32 | 0 |
CC12CCC(=NNC(N)=O)C3C1CCCC32 | 0 |
CC12CCC(=O)CC1CCC(O)C2Br | 0 |
CC12CCC(=O)CC1CCC(OC=O)C2Br | 0 |
CC12CC(=Cc3ccccc3)C(=O)C3C1CCCC32 | 0 |
CC(C)(O)C1CCC2(C)CCCC(O)C2C1 | 0 |
CC12CCCC(O)C1CC(CO)CC2 | 0 |
CC12CCCC(=O)C1CC(C(=O)O)CC2 | 0 |
CC12CCCCC1(O)CC(C(=O)O)CC2 | 0 |
CC12CCCC(=O)C1(O)CC(C(=O)O)CC2 | 0 |
CC(C)(O)C1CCC2(C)CCCC(O)C2(O)C1 | 0 |
CC12CCC3(CC1C(=O)CCC2OCc1ccccc1)OCCO3 | 1 |
C=C(C)C1CCC2(C)C(O)CCC(C)C2C1 | 0 |
CC1(O)CCC2(C)C3CCCC3C12 | 0 |
CC12CCCC(OC=O)C1(O)CC(C(=O)O)CC2 | 0 |
CC12CCCC(Cl)C1(O)CC(C(=O)O)CC2 | 0 |
CC1=CC(=O)CC2(C)CCC3CC12OC3(C)C | 0 |
CC1C(=O)CCC2(C)CCC(C(C)(C)O)CC12O | 0 |
CC1=C2CCCC2=CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 | 0 |
NC(=O)N=C1CCC2C3CCCC2C13 | 0 |
O=C(O)CC1CCCCC12CCOC2=O | 0 |
CC12CCC(O)C(C)(C)C1=CCCC2=O | 0 |
C=CC12CCCCC1CC(=C(O)OC)C(=O)C2 | 0 |
CC1=CC2CCC1(C)CC2=C(C)OC=O | 0 |
CC#CCC1CCC(OCC)=CC1=O | 0 |
CC(C(=O)C12CC3CC(CC(C3)C1)C2)C(O)c1ccccc1 | 0 |
O=C1CCC(C(=O)O)C2=C1CCCC2 | 0 |
CC1=CC(=O)CCC2(C)C(OC=O)CCC12 | 0 |
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