smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
C=C1C(=O)OC2CC(C)C3C=CC(=O)C3CC12 | CI | 0 |
N=C(N)SCC1OCOC1C1OCOC1CSC(=N)N | CI | 0 |
CCOC(=O)C(CC1OC(C)(C)OC1C1COC(C)(C)O1)=NO | CI | 0 |
CCC1SC(C)C(=O)NC1=O | CI | 0 |
CCC1(CC)SCC(=O)NC1=O | CI | 0 |
O=C(O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O | CI | 0 |
CN(C)CCNc1ccc2ncnc3c2c1C(=O)c1ccccc1-3 | CI | 0 |
O=Cc1ccccc1OCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
O=[N+]([O-])c1ccc(OCCC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)c1 | CI | 0 |
Nc1cnn2cnnc2c1 | CI | 0 |
Cc1nnc2c([N+](=O)[O-])c(N)c(Cl)nn12 | CI | 0 |
Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)n(C)c21 | CI | 0 |
Cn1c(=O)[nH]c2c([nH]c(=O)c(=O)n2C)c1=O | CI | 0 |
COCN1CCC2N(COC)CCC3N(COC)CCC1N23 | CI | 0 |
CC1CC2NC(C)CC3NC(C)CC(N1)N32 | CI | 0 |
Clc1ccc(C=NN2CCCCCC2)c(Cl)c1 | CI | 0 |
Clc1ccc(C=NN2CCCCCC2)cc1Cl | CI | 0 |
CC(C)(C)C1=CC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O | CI | 0 |
O=C1C=C(O)C(=Cc2c(O)cc(O)cc2O)C(O)=C1 | CI | 0 |
Sc1ccc2ccccc2c1CN1CCOCC1 | CM | 1 |
Oc1ccc2ccccc2c1CN1CCOCC1 | CM | 1 |
O=C(O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2 | CI | 0 |
O=C1c2ccccc2-c2cccc3cccc1c23 | CI | 0 |
O=C(O)C1CC2C3CC(C(=O)O)C(C3)C2C1 | CI | 0 |
O=NC1C(Cl)C2CC1C1C(Br)C(Br)CC21 | CI | 0 |
O=C1NCc2c(O)nc(O)nc21 | CI | 0 |
Nc1nc(O)c2c(n1)C(=O)NC2 | CI | 0 |
Cc1n[nH]c(=S)n1NC=O | CI | 0 |
NNc1n[nH]c(=S)n1N | CI | 0 |
COC(=O)C1CC23CCCN4CCC5(c6ccccc6N(C=O)C15CC2)C43 | CI | 0 |
COC(=O)C1CC23CCCN4CCC5(c6cccc(OC)c6N(C=O)C15CC2)C43 | CI | 0 |
CN(C)CCC=C1c2ccccc2C=Cc2ccccc21 | CI | 0 |
CCCCCC=C1c2ccccc2C=Cc2ccccc21 | CI | 0 |
CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1 | CI | 0 |
CCC1(CC2CCCN(C)C2)c2ccccc2Sc2ccccc21.O=C(O)C(=O)O | CI | 0 |
O=C(Nc1ccc(C2=NCC(O)CN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCC(O)CN3)cc2)cc1 | CM | 1 |
CC1CN=C(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=NCC(C)CN5)cc4)cc3)cc2)NC1 | CI | 0 |
C1CNCCN1.Oc1cc(Cl)c(Cl)cc1Cl | CI | 0 |
NCCCN1CCN(CCCN)CC1.O=C(O)c1ccc(C(=O)O)cc1 | CI | 0 |
c1nc(SSc2ncnc3[nH]cnc23)c2nc[nH]c2n1 | CI | 0 |
CCCCn1cnc2c(SSc3ncnc4c3ncn4CCCC)ncnc21 | CI | 0 |
Nc1ncnc2c1S(=O)(=O)NCN2 | CI | 0 |
CSc1nc(N)c2c(n1)NCNS2(=O)=O | CI | 0 |
O=Nc1c(-c2ccccc2)nc2ncccn12 | CI | 0 |
O=Nc1c(-c2ccc(Cl)cc2)nc2ncccn12 | CI | 0 |
CCOC1(OCC)CS(=O)(=O)C1c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCOC1(OCC)CS(=O)(=O)C1c1ccccc1 | CI | 0 |
COc1ccc2oc(=S)[nH]c2c1 | CI | 0 |
S=c1[nH]c2ccccc2o1 | CI | 0 |
COc1cccc2c(=O)c3c(n(C)c12)OC(C(C)C)C3 | CI | 0 |
CC1Cc2c([nH]c3ccccc3c2=O)O1 | CI | 0 |
Cc1[nH]c2ccccc2c1C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12 | CI | 0 |
c1ccc2c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c[nH]c2c1 | CI | 0 |
C1=Nc2ccccc2C1=Cc1c[nH]c2ccccc12 | CI | 0 |
CC1=Nc2ccccc2C1=Cc1c(C)[nH]c2ccccc12 | CI | 0 |
FC(F)(F)C(=NNc1ccccc1)SSC(=NNc1ccccc1)C(F)(F)F | CI | 0 |
FC(F)(F)C(F)(F)C(=NNc1ccccc1)SSC(=NNc1ccccc1)C(F)(F)C(F)(F)F | CI | 0 |
Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)cc4N)cc3)cc2)c(N)c1 | CI | 0 |
O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)c([N+](=O)[O-])c3)cc2[N+](=O)[O-])cc1 | CI | 0 |
O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13 | CI | 0 |
O=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5ccccc5c(=O)c43)[nH]c12 | CI | 0 |
O=C1OCC(Cl)O1 | CI | 0 |
C=CC1OC(=O)OC1CO | CI | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1c1nccs1 | CI | 0 |
Cc1csc(N2C(=O)c3cccc4cccc(c34)C2=O)n1 | CI | 0 |
ON=C(C1CC1)C1CC1 | CI | 0 |
NC(=S)NN=C(C1CC1)C1CC1 | CI | 0 |
Cc1ccccc1NC1(C#N)CCN(Cc2ccccc2)CC1 | CI | 0 |
O=C(O)C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1 | CI | 0 |
CC(=O)Nc1ncc(Sc2ccc([N+](=O)[O-])cc2)s1 | CI | 0 |
CC(=O)Nc1ncc(Sc2ccccc2C(=O)O)s1 | CI | 0 |
N=C(N)CCNC(=O)C1CCC(=N)N1.O=S(=O)(O)O | CI | 0 |
CN1CCCC1=NC#N | CI | 0 |
C=CCc1cc(CN2CCN(C)CC2)c(O)c(OC)c1 | CI | 0 |
CN1CCN(Cc2ccccc2)CC1CC#N | CI | 0 |
Cc1cc2c(-c3ccccc3)c3cc(C)c(N)cc3nc2cc1N | CI | 0 |
CN(C)c1ccc(-c2c3ccccc3nc3ccccc23)cc1 | CI | 0 |
N=C(N)NN=C(c1ccc(F)cc1)C1CC1 | CI | 0 |
CCc1ccc(C(=NNC(N)=S)C2CC2)cc1 | CI | 0 |
CCCCCN(CCCCC)CC(=O)OCC1(C)CCCC2(C)C3CCC(C(C)C)=CC3=CCC12 | CI | 0 |
CC(C)C1=CC2=CCC3C(C)(CN)CCCC3(C)C2CC1CCN | CI | 0 |
CC(O)CN1C(=O)C2C3C=CC(C3)C2C1=O | CI | 0 |
CC(CO)(CO)N1C(=O)C2C3C=CC(C3)C2C1=O | CI | 0 |
CCOc1ccc(NC2OC(CO)C(O)C(O)C2NC(C)=O)cc1 | CI | 0 |
N#Cc1ccccc1NC1OCC(O)C(O)C1O | CI | 0 |
Clc1ccc(CNCCCNCc2ccc(Cl)c(Cl)c2)cc1Cl | CI | 0 |
Clc1ccc(CNCCCNCc2ccc(Cl)cc2Cl)c(Cl)c1 | CI | 0 |
O=C(NN1CCCCCC1)NS(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1 | CI | 0 |
[N-]=[N+]=C1C(=O)NC(=O)N2C3CC(O)C(COC12)O3 | CI | 0 |
[N-]=[N+]=C1C(=O)NC(=O)N2C1OCC1OC2C(O)C1O | CI | 0 |
Nc1ccc2c(c1)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-2 | CI | 0 |
c1ccc(P(=C2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
Fc1ccc(C=NN=C(NN=Cc2ccc(F)cc2)NN=Cc2ccc(F)cc2)cc1 | CI | 0 |
Clc1ccc(C=NN=C(NN=Cc2ccc(Cl)cc2Cl)NN=Cc2ccc(Cl)cc2Cl)c(Cl)c1 | CI | 0 |
O=C1c2ccccc2-c2nc3ccccc3nc21 | CI | 0 |
COc1cc2nc3c(nc2cc1OC)-c1ccccc1C3=O | CI | 0 |
O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(NC3=NCCN3)cc2)c([N+](=O)[O-])c1 | CI | 0 |
Cc1cc(C(=O)Nc2ccc(NC3=NCCN3)cc2)c(C)cc1C(=O)Nc1ccc(NC2=NCCN2)cc1 | CI | 0 |
COc1ccc2c(c1)C(=O)C1NC(=O)NC(=O)C1(Br)N2 | CI | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.