smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CN(C)CCCn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)csc1=Nc1ccccc1 | CI | 0 |
COc1ccc(-c2csc(=Nc3ccccc3)n2CCCN(C)C)cc1 | CI | 0 |
Br.C=CCn1c(-c2ccc(Cl)cc2)csc1=Nc1ccccc1OC | CI | 0 |
CN(C)CCCn1c(-c2ccc(Br)cc2)csc1=Nc1ccccc1 | CI | 0 |
O=C(CCCCCCCCC(=O)N1C(=O)CC(=O)N(c2ccccc2)C1=S)N1C(=O)CC(=O)N(c2ccccc2)C1=S | CI | 0 |
O=C(CCCCCCCCC(=O)N1C(=O)CC(=O)N(c2cccc(Cl)c2)C1=S)N1C(=O)CC(=O)N(c2cccc(Cl)c2)C1=S | CI | 0 |
O=C(CCCCCCCCC(=O)N1C(=O)CC(=O)N(c2ccc(Cl)cc2)C1=S)N1C(=O)CC(=O)N(c2ccc(Cl)cc2)C1=S | CI | 0 |
COc1ccccc1N1C(=O)CC(=O)N(C(=O)CCCCCCCCC(=O)N2C(=O)CC(=O)N(c3ccccc3OC)C2=S)C1=S | CI | 0 |
COc1ccc(N2C(=O)CC(=O)N(C(=O)CCCCCCCCC(=O)N3C(=O)CC(=O)N(c4ccc(OC)cc4)C3=S)C2=S)cc1 | CI | 0 |
CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)CC1n1ccc(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(O)C(CO[Si](C)(C)C(C)(C)C)OC2OC(C)C)c(=O)[nH]c1=O | CI | 0 |
CCOC1OC(COC(=O)C(C)(C)C)C(O)CC1n1cc(C)c(=O)[nH]c1=O | CI | 0 |
CCOC1OC(CO)C(O)CC1n1ccc(=O)[nH]c1=O | CI | 0 |
CC(C)OC1OC(CO)C(O)CC1n1cc(F)c(=O)[nH]c1=O | CI | 0 |
O=c1c(Nc2ccccc2)cn(CCOc2ccccc2)c(=O)n1CCOc1ccccc1 | CI | 0 |
Cc1ccccc1Nc1cn(CCOc2ccccc2)c(=O)n(CCOc2ccccc2)c1=O | CI | 0 |
Cc1cccc(Nc2cn(CCOc3ccccc3)c(=O)n(CCOc3ccccc3)c2=O)c1 | CI | 0 |
O=c1c(Nc2ccccc2)cn(CCOc2ccc(Cl)cc2)c(=O)n1CCOc1ccc(Cl)cc1 | CI | 0 |
Cc1ccc(OCCn2cc(Nc3ccccc3)c(=O)n(CCOc3ccc(C)cc3)c2=O)cc1 | CI | 0 |
COc1ccc(C2CC(=O)CC(c3ccc(OC)cc3)C23C(=O)NC(=O)NC3=O)cc1 | CI | 0 |
Cc1ccc(C2CC(=O)CC(c3ccc(C)cc3)C23C(=O)NC(=O)NC3=O)cc1 | CI | 0 |
O=C1CC(c2ccc(Cl)cc2)C2(C(=O)NC(=O)NC2=O)C(c2ccc(Cl)cc2)C1 | CI | 0 |
CN(C)c1ccc(C2CC(=O)CC(c3ccc(N(C)C)cc3)C23C(=O)NC(=O)NC3=O)cc1 | CI | 0 |
Cc1ccccc1C1CC(=O)CC(c2ccccc2C)C12C(=O)NC(=O)NC2=O | CI | 0 |
Cc1cn(C2COC(CO)C2CO)c(=O)[nH]c1=O | CM | 1 |
COC(OC)C1OCC(n2ccc(=O)[nH]c2=O)C1O | CI | 0 |
COC(OC)C1OC(CO)C(n2cc(F)c(=O)[nH]c2=O)C1O | CI | 0 |
COC(OC)C1OCC(n2cc(F)c(=O)[nH]c2=O)C1O | CI | 0 |
O=c1[nH]c(=O)n(C2COC(CO)C2O)cc1F | CI | 0 |
CCOC(=O)c1ccc(C(=O)C(C#N)=C2CCCN2)[nH]1 | CI | 0 |
CCOC(=O)c1ccc(C(=O)C(C#N)=C2CCCN2C)[nH]1 | CI | 0 |
CCOC(=O)c1ccc(C(=O)C(C(C)=O)=C2CCCN2C)n1C | CI | 0 |
CCOC(=O)c1ccc(C(=O)C(C(=O)OC(C)(C)C)=C2CCCN2C)n1C | CI | 0 |
CCOC(=O)C(C(=O)c1ccc[nH]1)=C1CCCN1C | CI | 0 |
CCOC(=O)C1C(c2ccc(OC)cc2)c2c(n[nH]c2O)CC1(C)O | CI | 0 |
CCOC(=O)C1C(c2ccc(OC)cc2)c2c(n[nH]c2O)CC1(O)OCC | CI | 0 |
CCOC(=O)C1C(c2ccc(O)c(OC)c2)c2c(n[nH]c2O)CC1(C)O | CI | 0 |
C=CCOc1ccc(C2c3c(n[nH]c3O)CC(C)(O)C2C(=O)OC)cc1OC | CI | 0 |
C=CCOc1ccc(C2c3c(n[nH]c3O)CC(O)(OCC)C2C(=O)OCC)cc1OC | CI | 0 |
Cc1ccc2c(c1)-c1nc(N)c(C#N)c(-c3ccccc3)c1CCS2(=O)=O | CI | 0 |
COc1cccc(-c2c(C#N)c(N)nc3c2CCS(=O)(=O)c2ccc(C)cc2-3)c1 | CI | 0 |
Cc1ccc2c(c1)-c1nc(N)c(C#N)c(-c3ccc(Cl)cc3)c1CCS2(=O)=O | CI | 0 |
Cc1ccc(-c2c(C#N)c(N)nc3c2CCS(=O)(=O)c2ccccc2-3)cc1 | CI | 0 |
COc1ccc(-c2c(C#N)c(N)nc3c2CCS(=O)(=O)c2ccccc2-3)cc1 | CI | 0 |
NS(=O)(=O)c1ccc(NCc2cccc3c(=O)c4ccc(Cl)cc4oc23)cc1 | CI | 0 |
CC(=O)NS(=O)(=O)c1ccc(NCc2cccc3c(=O)c4ccc(Cl)cc4oc23)cc1 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(NCc2cccc3c(=O)c4ccc(Cl)cc4oc23)cc1 | CI | 0 |
COc1ccccc1NCc1cccc2c(=O)c3ccc(Cl)cc3oc12 | CI | 0 |
COc1ccc(NCc2cccc3c(=O)c4ccc(Cl)cc4oc23)cc1 | CI | 0 |
c1ccc2c(c1)CCc1c-2n(CCN2CCCCC2)c2ccccc12 | CI | 0 |
COc1ccc2c(c1)-c1c(c3ccccc3n1CCN1CCCCC1)CC2 | CI | 0 |
COc1ccc2c(c1)c1c(n2CCN2CCCCC2)-c2ccccc2CC1 | CI | 0 |
COc1ccc2c(c1)CCc1c-2n(CCN2CCCCC2)c2ccc(OC)cc12 | CI | 0 |
COc1ccc2c(c1)c1c(n2CCN2CCCCC2)-c2cccc(OC)c2CC1 | CI | 0 |
COC(=O)Cc1c(-c2[nH]c3ccccc3c2CC(=O)OC)[nH]c2ccccc12 | CI | 0 |
COC(=O)C(Cc1c(-c2[nH]c3ccccc3c2CC(NC(C)=O)C(=O)OC)[nH]c2ccccc12)NC(C)=O | CI | 0 |
CC(=O)NCCc1c(-c2[nH]c3ccccc3c2CCNC(C)=O)[nH]c2ccccc12 | CI | 0 |
COC(=O)CCCc1c(-c2[nH]c3ccccc3c2CCCC(=O)OC)[nH]c2ccccc12 | CI | 0 |
CCOC(=O)C(Cc1c(-c2[nH]c3ccccc3c2CC(NC(=O)CNC(C)=O)C(=O)OCC)[nH]c2ccccc12)NC(=O)CNC(C)=O | CI | 0 |
O=c1c2c3c(sc2nc2n1N=CN(c1ccccc1)C2)CCCC3 | CI | 0 |
Cc1ccc(N2C=Nn3c(nc4sc5c(c4c3=O)CCCC5)C2)cc1 | CI | 0 |
COc1ccc(N2C=Nn3c(nc4sc5c(c4c3=O)CCCC5)C2)cc1 | CI | 0 |
O=c1c2c3c(sc2nc2n1N=CN(c1ccc(Cl)cc1)C2)CCCC3 | CI | 0 |
O=c1c2c3c(sc2nc2n1N=CN(c1ccc(F)cc1)C2)CCCC3 | CI | 0 |
Cc1cc(C)c2ccc(N3CCNCC3)nc2n1 | CI | 0 |
CCOC(=O)N1CCN(c2ccc3c(C)cc(C)nc3n2)CC1 | CI | 0 |
CCOC(=O)N1CCN(c2ccc3ccc(N)nc3n2)CC1 | CI | 0 |
Nc1ccc2ccc(N3CCNCC3)nc2n1 | CI | 0 |
O=CN1CCN(c2ccc3ccc(O)nc3n2)CC1 | CI | 0 |
COc1ccc(CCCNC(=O)Cc2cc(OC)c(OC)cc2CO)cc1OC | CI | 0 |
COc1cccc(CCCNC(=O)Cc2cc(OC)c(OC)cc2CO)c1 | CI | 0 |
COc1cc(CO)c(CC(=O)NCCCc2ccccc2)cc1OC | CI | 0 |
COc1ccc(CCCNC(=O)Cc2ccccc2CO)cc1OC | CI | 0 |
COc1cccc(CCCNC(=O)Cc2ccccc2CO)c1 | CI | 0 |
COc1ccc(CCCCl)c(C2=NCCc3cc(OC)c(OC)cc32)c1.Cl | CI | 0 |
COc1ccc(CCCCl)c(C2=NCCc3ccccc32)c1.Cl | CI | 0 |
COc1cc2c(cc1OC)C(c1ccccc1CCCCl)=NCC2.Cl | CI | 0 |
COc1ccc2c(c1)CCN=C2c1ccccc1CCCCl.Cl | CI | 0 |
Cl.ClCCCc1ccccc1C1=NCCc2ccccc21 | CI | 0 |
CCCCCCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sccc3CCCCCCCCCCCC)s2)s1 | CI | 0 |
NCc1ccc(-c2ccc(-c3ccc(-c4ccc(CN)s4)s3)s2)s1 | CI | 0 |
CSc1csc(-c2ccc(-c3ccc(-c4cc(SC)cs4)s3)s2)c1 | CI | 0 |
c1csc(-c2ccc(-c3ccc(-c4cccs4)s3)s2)c1 | CI | 0 |
Brc1ccc(-c2ccc(-c3ccc(-c4ccc(Br)s4)s3)s2)s1 | CI | 0 |
N=c1oc2ccc([N+](=O)[O-])cc2cc1C(=O)NCc1ccccc1 | CI | 0 |
N=c1oc2ccc(Cl)cc2cc1C(=O)NCc1ccccc1 | CI | 0 |
N=c1oc2cc(O)ccc2cc1C(=O)NCc1ccccc1 | CI | 0 |
CCN(CC)c1ccc2cc(C(=O)NCc3ccccc3)c(=N)oc2c1 | CI | 0 |
COc1ccc2oc(=N)c(C(=O)NCc3ccccc3)cc2c1 | CI | 0 |
COc1ccc2oc(=O)c(-c3csc(-c4ccccc4)n3)cc2c1 | CI | 0 |
O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1csc(-c2ccccc2)n1 | CI | 0 |
COc1ccc(-c2nc(-c3cc4ccccc4oc3=O)cs2)cc1 | CI | 0 |
CCCCCCc1cc2cc(-c3csc(-c4ccc(OC)cc4)n3)c(=O)oc2cc1O | CI | 0 |
CCN(CC)c1ccc2cc(-c3csc(-c4ccc(N(C)C)cc4)n3)c(=O)oc2c1 | CI | 0 |
CC(=O)N1CN2C(=O)CCC2c2ccccc21 | CI | 0 |
COc1ccc(OC)c2c1C1CCC(=O)N1CN2C(C)=O | CI | 0 |
COc1ccc2c(c1)N(C(C)=O)CN1C(=O)CCC21 | CI | 0 |
CC(=O)N1CN2C(=O)CCC2c2cc(C)ccc21 | CI | 0 |
O=C1CCC2c3ccccc3NCN12 | CI | 0 |
O=c1[nH]c2nc3ccccc3c(=O)n2c1=Cc1ccccc1 | CI | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.