smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(C)C(=O)CC(c1ccc(Br)cc1)N1N=C(C(C)C)CC1c1ccc(Br)cc1 | CI | 0 |
CCOC(=O)C(Cc1ccccc1)NC(=O)c1nc[nH]c1N=NN(C)C | CI | 0 |
CCOC(=O)C(Cc1ccccc1)NC(=O)c1nc[nH]c1[N+](=O)[O-] | CI | 0 |
CCOC(=O)C(Cc1ccc(N=NN(C)C)cc1)NC(=O)CC1c2ccccc2-c2ccccc21 | CI | 0 |
CCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)CC1c2ccccc2-c2ccccc21 | CI | 0 |
CCCCCCN(CCCCCC)C(=O)Cc1c2n(c3ccccc13)Cc1ccccc1-2 | CI | 0 |
CCCN(CCC)C(=O)Cc1c2n(c3ccccc13)Cc1ccccc1-2 | CI | 0 |
CC(C)[Si](OCC1CC(CC2CC(CC3CC(CO[Si](C(C)C)(C(C)C)C(C)C)OC(C)(C)O3)OC(C)(C)O2)OC(C)(C)O1)(C(C)C)C(C)C | CI | 0 |
CC1(C)OC(CC2(C#N)CC(CCl)OC(C)(C)O2)CC(CC2(C#N)CC(CCl)OC(C)(C)O2)O1 | CI | 0 |
O=C1SC(c2ccccc2)(c2ccccc2)c2ccccc21 | CI | 0 |
O=C1SC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccccc21 | CI | 0 |
Cc1cn(C2CC(n3cncn3)C(C(C)O)O2)c(=O)[nH]c1=O | CI | 0 |
CC(O)C1OC(n2ccc(=O)[nH]c2=O)CC1n1cncn1 | CI | 0 |
O=C1Oc2cc3c(c4cccc1c24)OCN(c1ccccc1)C3 | CI | 0 |
O=C1Oc2cc3c(c4cccc1c24)OCN(c1ccc(Cl)cc1)C3 | CI | 0 |
CCOC1CC(C)C2C(CC3(C)C4CC(OC(C)=O)C5C(C)(C)C(OC6OCC(O)C(O)C6O)CCC56CC46CCC23C)O1 | CI | 0 |
CC(=O)OC1CC2C3(C)CC4OC(C)(O)CC(C)C4C3(C)CCC23CC32CCC(OC3OCC(O)C(O)C3O)C(C)(C)C12 | CI | 0 |
COc1ccc(C2NC3=C(CCCC3)N2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(C2NC3=C(CCCC3)N2)cc1 | CI | 0 |
Cc1c(C(=O)CSc2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C | CI | 0 |
Cc1c(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3[nH]2)c(=O)n(-c2ccccc2)n1C | CI | 0 |
O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NNC(=S)Nc1ccccc1 | CI | 0 |
CC(C)C(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NNC(=S)Nc1ccccc1 | CI | 0 |
CC(C)C(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NN | CI | 0 |
CCCNC(=S)NNC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 | CI | 0 |
OC1CSCCCSCCSCCCSC1 | CI | 0 |
C1CSCCCSCCSCCCSC1 | CI | 0 |
CCCCc1c2c(nc3c1CCC(=Cc1ccccc1)C3=O)CCCC2 | CI | 0 |
CCCCc1c2c(nc3c1CCC(=Cc1ccc([N+](=O)[O-])cc1)C3=O)CCCC2 | CI | 0 |
CCCCc1c2c(nc3c1CCCC3=Cc1ccccc1)C(=O)CCC2 | CI | 0 |
CCCCc1c2c(nc3c1CCCC3=Cc1ccccc1)C(=O)C(CN(C)C)CC2 | CI | 0 |
CC1(C)CC(C)(C)CC(O)(C2(O)CC(C)(C)CC(C)(C)C2)C1 | CI | 0 |
CC1(C)CC(C2CC(C)(C)CC(C)(C)C2O)C(O)C(C)(C)C1 | CI | 0 |
CCCCc1c2c(nc3c1CCCC3=Cc1ccccc1)C(=Cc1ccccc1)CCC2 | CI | 0 |
CCOC(=O)c1c2c(nc3c1CCCC3=Cc1ccccc1)C(=Cc1ccccc1)CCC2 | CI | 0 |
CCOC(=O)C1(CO)CSCCSC1 | CI | 0 |
CCOC(=O)C1CSCCSC1 | CI | 0 |
C=CCN(CCNS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
C=CCN(CCN(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
ClCC1(CCl)COC1 | CI | 0 |
CCC(=O)NC(OCC1(CC)COC1)(C(F)(F)F)C(F)(F)F | CI | 0 |
COc1ccc(C=C2C(=O)NC(=O)c3ccccc32)cc1OC | CI | 0 |
COc1ccc(C=C2C(=O)N(C)C(=O)c3cc(OC)c(OC)cc32)cc1OC | CI | 0 |
S=c1sc2c(n1-c1ccccc1)N=CNC2S | CI | 0 |
CSC1NC=Nc2c1sc(=S)n2-c1ccccc1 | CI | 0 |
O=C(O)c1ccccc1-n1nc(C(=O)O)c(N=Nc2ccc(C=Cc3ccc(N=Nc4c(C(=O)O)nn(-c5ccccc5C(=O)O)c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1O.[Cu].[NaH] | CI | 0 |
O=C(O)c1ccccc1-n1nc(C(=O)O)c(N=Nc2ccc(C=Cc3ccc(N=Nc4c(C(=O)O)nn(-c5ccccc5C(=O)O)c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1O.[Na+] | CI | 0 |
c1ccc2c3c([nH]c2c1)C1(CCCCC1)c1c([nH]c2ccccc12)C31CCCCC1 | CI | 0 |
CC(C)(C)C1CCC2(CC1)c1[nH]c3ccccc3c1C1(CCC(C(C)(C)C)CC1)c1[nH]c3ccccc3c12 | CI | 0 |
O=C1NC2OC(CO)C(O)C2O1 | CI | 0 |
O=C1NC2OC(C(O)CO)C(O)C2O1 | CI | 0 |
CCOC(=O)C1C(c2ccc(Cl)cc2Cl)NC(c2ccc(C)cc2)C(C(=O)OC)S1(=O)=O | CI | 0 |
CCOC(=O)C1C(c2ccc([N+](=O)[O-])cc2)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)S1(=O)=O | CI | 0 |
COC1=CC(=O)C2C3Cc4ccccc4C3C2C1=O | CI | 0 |
COC1=CC(=O)C2C3Cc4ccccc4C3C2(C)C1=O | CI | 0 |
COC1=CC(=O)C2C3COc4ccccc4C3C2C1=O | CI | 0 |
COC1=CC(=O)C2C(C1=O)C1c3ccccc3OC(C)(C)C21 | CI | 0 |
c1ccc(C2N=C(c3ccccn3)C(c3ccccn3)=NC2c2ccccc2)cc1 | CI | 0 |
Cc1cccc(C2=NC(c3ccccc3)C(c3ccccc3)N=C2c2cccc(C)n2)n1 | CI | 0 |
c1ccc(C2CN=C(c3ccccn3)C(c3ccccn3)=N2)cc1 | CI | 0 |
CC1N=C(c2ccccn2)C(c2ccccn2)=NC1c1ccccc1 | CI | 0 |
COC(=O)C1CCc2c1c(=O)n1c([nH]c3ccccc31)c2C#N | CI | 0 |
CCOC(=O)C1CCc2c1c(C#N)c1[nH]c3ccccc3n1c2=O | CI | 0 |
CC1c2c(cc(O)n(Cc3ccccc3)c2=O)C(=O)N1C | CI | 0 |
CCCN1C(=O)c2cc(O)n(Cc3ccccc3)c(=O)c2C1C | CI | 0 |
Cc1noc(N=C2C=C(Nc3onc(C)c3C)C(=O)c3ccccc32)c1C | CI | 0 |
Cc1cnoc1N=C1C=C(Nc2oncc2C)C(=O)c2ccccc21 | CI | 0 |
COC1=C(OC)C(=O)c2cc(C)c(=O)c(C)cc2C1=O | CI | 0 |
O=C1C(Br)=C(Br)C(=O)c2ccc(=O)ccc21 | CI | 0 |
COc1cc2c(cc1OC)C1(c3ccccc3)ON=C(c3ccccc3)N1CS2 | CI | 0 |
COc1cc2c(cc1OC)C1(c3ccc(Cl)cc3)ON=C(c3ccccc3)N1CS2 | CI | 0 |
Cc1ccc2nc(NC(=O)C(Cc3nc4ccc(Cl)cc4nc3O)=NNC(C)(C)C)sc2c1 | CI | 0 |
C[N+](C)(C)CC(=O)NN=C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1.[Cl-] | CI | 0 |
CC(C)(C)[Si](C)(C)OCCC1CC2(S(=O)(=O)C3=CC=C=C=C3)ON1CC2S(=O)(=O)c1ccccc1 | CI | 0 |
CC(C)(C)[Si](C)(C)OCCCCC1CC2(S(=O)(=O)C3=CC=C=C=C3)ON1CC2S(=O)(=O)c1ccccc1 | CI | 0 |
C=CCc1ccccc1CC1(OCC)OC(=O)c2ccccc21 | CI | 0 |
COc1ccccc1CC1(O)OC(=O)c2ccccc21 | CI | 0 |
COc1ccc(C(O)C(=Cn2ccnc2)c2ccccc2)cc1OC | CI | 0 |
COc1ccc(C(=Cn2ccnc2)C(O)c2ccc(OC)c(OC)c2)cc1OC | CI | 0 |
CSc1cnc2ccccc2c1Sc1c[nH]c2ccccc2c1=O | CI | 0 |
CSc1cnc2ccccc2c1Sc1cn(C)c2ccccc2c1=O | CI | 0 |
Nc1ccc(Nc2nc(F)nc(-c3c4ccccc4c4n3CCS4)n2)cc1 | CI | 0 |
CC(C)CC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Nc2nc(F)nc(-c3c4ccccc4c4n3CCS4)n2)cc1 | CI | 0 |
Cn1cc2ccccc2c1-c1nc(F)nc(Nc2ccc(N)cc2)n1 | CI | 0 |
CC(C)CC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Nc2nc(F)nc(-c3c4ccccc4cn3C)n2)cc1 | CI | 0 |
COC(=O)C1C=CCON2CCc3c(n(C)c4ccccc34)C12 | CI | 0 |
Cn1c2c(c3ccccc31)CCN1OCC=CC(C(=O)O)C21 | CI | 0 |
CC(C)C1COC(c2cccc(C3=NC(C(C)C)CO3)n2)=N1 | CI | 0 |
CC1(C)COC(c2cccc(C3=NC(C)(C)CO3)n2)=N1 | CI | 0 |
CC1(O)CCn2c(=O)c3cc4ccccc4cc3c(=O)n2C1O | CI | 0 |
CCOC1C(Br)Cn2c(=O)c3cc4ccccc4cc3c(=O)n2C1C | CI | 0 |
Cc1nc2sccn2c1C(=O)NN=C1SCC(=O)N1C | CI | 0 |
C=CCN1C(=O)CSC1=NNC(=O)c1c(C)nc2sccn12 | CI | 0 |
O=C(c1ccc(Cl)cc1)c1ccc(OCCCOc2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1 | CI | 0 |
O=C(c1ccc(Cl)cc1)c1ccc(OCCCOc2ccc(C(=O)c3ccc(Cl)cc3)cc2Cl)c(Cl)c1 | CI | 0 |
CC1c2c(cc(O)nc2O)C(=O)N1Cc1ccccc1 | CI | 0 |
CCC1c2c(cc(O)nc2O)C(=O)N1Cc1ccccc1 | CI | 0 |
COC1(C)C(=O)N2C1N(C(C)=O)CC2(C)C | CI | 0 |
COC1(C)C(=O)N2C1N(C(=O)OC(C)(C)C)CC2(C)C | CI | 0 |
CC(C)C1CN(C(=O)OCc2ccccc2)C2N1C(=O)C2(C)OCc1ccccc1 | CI | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.