smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC(=O)CNC1=NC(=S)N(Cc2ccc(OC)cc2)C12CCCC2 | CI | 0 |
Cc1cc(O)nc2c3c(ccc12)OC(C)(C)C=C3 | CI | 0 |
COc1cccc(-c2[nH]c3cc4c(cc3c(=O)c2C(=O)O)OCO4)c1 | CI | 0 |
O=C1c2cc3c(cc2NC(c2ccccc2F)C1O)OCO3 | CI | 0 |
Cc1ccccc1C1OC1C(=O)c1ccccc1N | CI | 0 |
O=C(C=CC(=O)c1cccs1)c1cccs1 | CI | 0 |
O=C1OC(OC2OC(=O)c3ccccc32)c2ccccc21 | CI | 0 |
Cn1c(-c2cccs2)cc(-c2ccccc2)c1-c1cccs1 | CI | 0 |
O=C(C(=Cc1cccs1)c1ccccc1)c1ccccc1 | CI | 0 |
Cn1c(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1-c1ccsc1 | CI | 0 |
c1ccc(-c2cc(-c3cccs3)c(-c3cccs3)o2)cc1 | CI | 0 |
Cn1c(-c2ccccc2)cc(-c2ccsc2)c1-c1ccsc1 | CI | 0 |
Cn1c(-c2ccccc2)cc(-c2cccs2)c1-c1ccsc1 | CI | 0 |
Cn1c(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1-c1cccs1 | CI | 0 |
c1cc2c3ccsc3c3sccc3c2s1 | CI | 0 |
c1csc(-c2cc(-c3ccsc3)cs2)c1 | CI | 0 |
c1cc(-c2cscc2-c2ccsc2)cs1 | CI | 0 |
c1csc(-c2ccsc2-c2ccsc2)c1 | CI | 0 |
c1cc(-c2ccsc2-c2ccsc2)cs1 | CI | 0 |
c1cc(-c2csc(-c3ccsc3)c2)cs1 | CI | 0 |
c1csc(-c2csc(-c3ccsc3)c2)c1 | CI | 0 |
c1csc(-c2cscc2-c2ccsc2)c1 | CI | 0 |
c1csc(-c2ccc(-c3ccsc3)s2)c1 | CI | 0 |
c1csc(-c2cscc2-c2cccs2)c1 | CI | 0 |
c1csc(-c2csc(-c3cccs3)c2)c1 | CI | 0 |
c1cc(-c2ccc(-c3ccsc3)s2)cs1 | CI | 0 |
c1csc(-c2ccsc2-c2cccs2)c1 | CI | 0 |
COc1ccc(-n2c(-c3ccccc3)cc(-c3cccs3)c2-c2cccs2)cc1 | CI | 0 |
O=C(CC(C(=O)c1ccoc1)c1ccco1)c1ccco1 | CI | 0 |
O=C(CC(C(=O)c1ccco1)c1ccsc1)c1ccco1 | CI | 0 |
O=C(CC(C(=O)c1ccco1)c1ccco1)c1ccco1 | CI | 0 |
O=C(CC(C(=O)c1ccsc1)c1cccs1)c1ccccc1 | CI | 0 |
O=C(CC(C(=O)c1ccsc1)c1ccccc1)c1ccccc1 | CI | 0 |
O=C(CC(C(=O)c1ccsc1)c1ccc2c(c1)OCO2)c1ccccc1 | CI | 0 |
O=C(CC(C(=O)c1cccs1)c1ccsc1)c1ccco1 | CI | 0 |
O=C(CC=Cc1ccccc1)c1ccccc1 | CI | 0 |
O=C(CC(C(=O)c1ccsc1)c1ccccc1)c1cccs1 | CI | 0 |
O=C(C=Cc1ccccc1-c1ccccc1)c1ccccc1 | CI | 0 |
O=C(C=Cc1ccsc1)c1ccco1 | CI | 0 |
Cn1c(-c2cccs2)cc(-c2cccs2)c1-c1ccco1 | CI | 0 |
CCCCc1ccc(C#CC#Cc2ccc(CCCC)s2)s1 | CI | 0 |
c1ccc(-c2cc(-c3cccs3)c(-c3cccs3)s2)cc1 | CI | 0 |
CC(=O)c1ccc(-c2oc(-c3ccccc3)cc2-c2ccc3c(c2)OCO3)s1 | CI | 0 |
c1csc(-c2ccc(-c3ccc(-c4ccc(-c5cccs5)s4)s3)s2)c1 | CI | 0 |
COCOc1ccc(C(=O)Oc2cccc3c2OC(C)(C)O3)c(OCOC)c1 | CI | 0 |
COc1cc(C(=O)Oc2ccc3c(c2)OCO3)cc(OC)c1OC | CI | 0 |
O=C(CCC(=O)c1ccsc1)c1ccsc1 | CI | 0 |
COc1ccc(C(=C2C(=O)N(c3ccccc3)C(=O)C2=C(C)C)c2ccc(OC)cc2)cc1 | CI | 0 |
COc1ccc(C(=C2C(=O)OC(=O)C2=C(C)C)c2ccc(OC)cc2)cc1 | CI | 0 |
O=C(Oc1cc(=O)c(OC(=O)c2ccccc2)co1)c1ccccc1 | CI | 0 |
Cc1ccc(S(=O)(=O)Oc2coc(CO)cc2=O)cc1 | CI | 0 |
O=c1cc(CO)oc(C(O)c2ccccc2)c1O | CI | 0 |
O=C1N=C(c2ccccc2)OC1=Cc1ccccc1 | CI | 0 |
Cn1c(-c2cccs2)cc(-c2cccs2)c1-c1cccs1 | CI | 0 |
Cn1c(-c2ccccc2)cc2c3ccsc3c3ccsc3c21 | CI | 0 |
O=C(CC(C(=O)c1ccco1)c1cccs1)c1cccs1 | CI | 0 |
O=C(CC(C(=O)c1cccs1)c1ccccc1)c1ccccc1O | CI | 0 |
O=C(C=Cc1ccc(-c2ccccc2)cc1)c1cccs1 | CI | 0 |
CC(=O)OCC1OC(NC(=S)Nc2nc(-c3ccccc3)cc(-c3cc(Cl)ccc3O)n2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COC(=O)C(Cc1ccccc1)N1OC12CCCCC2NC(=O)OC(C)(C)C | CI | 0 |
Cc1cc(C)c(C#N)c(SC(=S)NC(=O)c2ccccc2)n1 | CI | 0 |
COc1ccc2nc3ccc(OC)cc3c(S(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)c2c1 | CI | 0 |
CCOC(=O)N1C2CCCC2C(=O)C2CCCC21 | CI | 0 |
CCCCCCCCCCCCN1C2CCCC2C(O)C2CCCC21 | CI | 0 |
CC(C)(C)OC(=O)NC1CCCC1C(O)(C1=CCCC1)C1=CCCC1 | CI | 0 |
CC(C)(C)OC(=O)N1C(=O)C2CCCC21 | CI | 0 |
CC(C)(C)OC(=O)NC1CCCC1C(=O)C1=CCCC1 | CI | 0 |
O=C1C2CCCC2N1Cc1ccccc1 | CI | 0 |
COC1CC(COCc2ccccc2)CC(OC)O1 | CI | 0 |
O=C1CC2CC(CC3(CO3)C2)C1F | CI | 0 |
C=C1CC2CC(=O)C(O)C(C1)C2 | CI | 0 |
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC2(C)C1(O)C(=O)CO | CM | 1 |
CCP1(=O)N(CC(C)(C)C)C(c2ccccc2)CC(c2ccccc2)N1CC(C)(C)C | CI | 0 |
CC(C)N1C2CCCCC2N(C(C)C)[PH]1=O | CI | 0 |
CC(C)(C)OC(=O)N1NC(c2ccccc2)CC1c1ccccc1 | CI | 0 |
CC(C)(C)OC(=O)N1N=CCC1c1ccccc1 | CI | 0 |
O=C1C(O)C2CCCC23CCCN13 | CI | 0 |
O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCCCC1NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] | CI | 0 |
CC1CCN(C(C)C)P(=S)(Cc2ccccc2)O1 | CI | 0 |
CCC(C(=O)C(=O)C(CC)P1(=O)OC(C)(C)CN1C(C)(C)C)P1(=O)OC(C)(C)CN1C(C)(C)C | CI | 0 |
COC(=O)CP1(=O)OC2C(C3CCC2(C)C3(C)C)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CI | 0 |
CC1(C)C2CCC1(C)C(O)C2Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CI | 0 |
CC(C)OC(=O)C1ON2OC(OC3CCCCC3c3ccccc3)C([Si](C)(C)c3ccccc3)C3OC(=O)C1C32 | CI | 0 |
COC1OC2C(O)CN3C(=O)C(OS(=O)(=O)c4ccc(C)cc4)C1C23 | CM | 1 |
O=C1C(O)C2C(O)OC3C2N1CC3[Si](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
COC(=O)C1ON2OC(OC3CCCCC3C(C)(C)c3ccccc3)CC3CCC1C32C | CI | 0 |
CCOC(=O)C1ON2OC(OC3CCCCC3c3ccccc3)CC3OC(=O)C1C32 | CI | 0 |
COC(=O)C1C(OC(=O)C(OC)c2ccccc2)ON2CCC(OC(=O)c3ccccc3)C12 | CI | 0 |
COC(=O)C1C(O)C(=O)N2CCC(OC(=O)c3ccccc3)C12 | CI | 0 |
CC(=O)OC1C(OC2CCCCC2(c2ccccc2)c2ccccc2)O[N+]([O-])=CC12CCCCC2 | CI | 0 |
CCC1(c2ccc3c(c2)OCO3)[CH-][N+](=O)OC(OC2CCCC2(c2ccccc2)c2ccccc2)C1OC(C)=O | CI | 0 |
CCC1(Cc2ccc(OC)c(OC)c2)C(OC(C)=O)C(OC2CCCC2(c2ccccc2)c2ccccc2)ON2OC(C3OCCO3)CC21 | CI | 0 |
CC(=O)OC1C(OC2CCCC2(c2ccccc2)c2ccccc2)O[N+]([O-])=CC12COCc1cc3c(cc12)OCO3 | CI | 0 |
O=[N+]([O-])C=C1COCc2cc3c(cc21)OCO3 | CI | 0 |
CCC1(Cc2ccc(OC)c(OC)c2)[CH-][N+](=O)OC(OC2CCCC2(c2ccccc2)c2ccccc2)C1OC(=O)c1ccccc1 | CI | 0 |
O=C(OC=COC1CCCC1(c1ccccc1)c1ccccc1)c1ccccc1 | CI | 0 |
COC(=O)C1CC2C(c3ccccc3Br)C(OC(C)=O)C(OCc3ccccc3)ON2O1 | CI | 0 |
CC(=O)OC1CN(S(=O)(=O)c2ccc(C)cc2)CC1C1CCCCC1 | CI | 0 |
CC(=O)OC1C(OC2CCCC2(c2ccccc2)c2ccccc2)O[N+]([O-])=CC1c1ccccc1 | CI | 0 |
CC(=O)OC1C(OC2CCCC2(c2ccccc2)c2ccccc2)O[N+]([O-])=CC1C1CCCCC1 | CI | 0 |
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