smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(=O)OC1CCC2C3CCC4=C(C(=O)C=CC4(C)OC(C)=O)C3CCC12C | CI | 0 |
CC1(O)OC(=O)C2=C1CCC1C2CCC2(C)C(O)CCC12 | CI | 0 |
C=C(CC1CCCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
O=C1CC(C(COCc2ccccc2)OCc2ccccc2)CC(=O)N1 | CI | 0 |
O=C1CC(C(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)OCc2ccccc2)CC(=O)N1 | CI | 0 |
CC(C)C1C(=O)N(c2c(F)c(F)c(F)c(F)c2F)C(=S)N1CCS(=O)c1ccccc1 | CI | 0 |
Cc1ccc(S(=O)(=O)N2CCNCCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 | CI | 0 |
CC(=O)N1C2=CCCC2(C)c2ccccc21 | CI | 0 |
COc1cc(-c2cc(=O)c3cc4c(=O)cc(-c5cc(OC)c(OC)c(OC)c5)oc4cc3o2)cc(OC)c1OC | CI | 0 |
CCOC(=O)C1CC(C(=O)c2ccccc2)N2c3ccccc3-c3ccccc3C12 | CI | 0 |
CN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)C1CCCCC1 | CI | 0 |
CCOP(=O)(O)C(Nc1ccc(N=Nc2ccccc2)cc1)c1cccc(C(Nc2ccc(N=Nc3ccccc3)cc2)P(=O)(O)OCC)c1.[NaH] | CI | 0 |
CCOP(=O)(O)C(Nc1ccc(N=Nc2ccccc2)cc1)c1ccc(C(Nc2ccc(N=Nc3ccccc3)cc2)P(=O)(O)OCC)cc1.[NaH] | CI | 0 |
CCOc1c(OC)cc(CNNc2nccs2)cc1OC | CI | 0 |
COc1oc(C(=O)NC2CCCCC2)c(-c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1 | CI | 0 |
CN1CCC2(CC1)SCC1C(=O)N(c3ccc(Cl)cc3)C(=O)N12 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=CC(=Cc2ccc(Cl)cc2)CC(C=NNS(=O)(=O)c2ccc(C)cc2)=Cc2ccc(Cl)cc2)cc1 | CI | 0 |
Cn1nc2c(c1N)Cc1c(nn(C)c1N)-c1ccccc1-2 | CI | 0 |
Nc1onc2c1Cc1c(noc1N)-c1ccccc1-2 | CI | 0 |
COc1ncc(C=C2OC(=O)c3ccccc32)c(OC)n1 | CI | 0 |
C=CCC1(OC(C)=O)C(=O)C(=O)OC1C1COC(C)(C)O1 | CI | 0 |
C=CC(c1ccccc1)C1(OC(C)=O)C(=O)C(=O)OC1C1COC(C)(C)O1 | CI | 0 |
CC1(C)OCC(C2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)O1 | CI | 0 |
C=CCC1(OCc2ccccc2)C(=O)C(=O)OC1C1COC(C)(C)O1 | CI | 0 |
Cn1c(=O)c2c(ncn2CCNC(CO)C(O)c2ccc([N+](=O)[O-])cc2)n(C)c1=O | CI | 0 |
O=c1cc(-c2ccccc2)oc2cc(Oc3nnnn3-c3ccccc3)ccc12 | CI | 0 |
O=c1cc(-c2ccccc2)oc2ccc(Oc3nnnn3-c3ccccc3)cc12 | CI | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OCC(=O)NC(C)C(=O)NC(CCC(=O)NCCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O | CI | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OCC(=O)N1CCCC1C(=O)NC(CCC(=O)NCCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O | CI | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O | CI | 0 |
O=Nn1ccccc1=Nc1ccccc1 | CI | 0 |
O=S(=O)([O-])c1cc(O)c2c3c(c(S(=O)(=O)[O-])cc2c1)=N[OH+][Cu-3]1([O+]=3)[O+]=c2c(c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c23)=N[OH+]1 | CI | 0 |
Oc1ccc2ccccc2c1C=Nc1ccc(SSc2ccc(N=Cc3c(O)ccc4ccccc34)cc2)cc1 | CI | 0 |
C(=Cc1ccccc1)C=Nc1ccc(SSc2ccc(N=CC=Cc3ccccc3)cc2)cc1 | CI | 0 |
C(=Nc1ccc(SSc2ccc(N=Cc3ccc4c(c3)OCO4)cc2)cc1)c1ccc2c(c1)OCO2 | CI | 0 |
O=C(c1ccccc1)c1ccc(SSc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 | CI | 0 |
O=C(Nc1ccc(F)c(Cl)c1)Nc1cc(Cl)ccc1SSc1ccc(Cl)cc1NC(=O)Nc1ccc(F)c(Cl)c1 | CI | 0 |
c1ccc(-c2ccccc2SSc2ccccc2-c2ccccc2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NC(=O)NCCCSSCCCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 | CI | 0 |
O=C(O)C(CSSCC(C(=O)O)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O | CI | 0 |
Cc1ccc(S(=O)(=O)O)cc1.NC(CSSCC(N)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
O=c1nc(SSc2ccn(C3OC(CO)C(O)C3O)c(=O)n2)ccn1C1OC(CO)C(O)C1O | CI | 0 |
O=C(CSSCC(=O)c1ccccc1)c1ccccc1 | CI | 0 |
O=C(SSC(=O)c1ccccc1)c1ccccc1 | CI | 0 |
c1ccc2sc(SSc3nc4ccccc4s3)nc2c1 | CI | 0 |
O=C(CCSSc1ccccn1)ON1C(=O)CCC1=O | CI | 0 |
[O-][n+]1ccccc1SSc1cccc[n+]1[O-] | CI | 0 |
CNC(=O)CC1NC(=O)c2csc(n2)-c2ccc(-c3nc(C4=NC(C(=O)N5CCCC5C(N)=O)CO4)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(C)C)NC(=O)CNC(=O)c2csc(n2)C(C(C)C)NC(=O)c2nc1sc2C | CI | 0 |
N#Cc1nc(C#N)n(S(=O)(=O)c2ccccc2)c1NS(=O)(=O)c1ccccc1 | CI | 0 |
N#Cc1nc(C#N)n(C(=O)c2ccccc2)c1NC(=O)c1ccccc1 | CI | 0 |
C[N+]1(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CCN(C(=O)CCNC(=O)Cc2ccc(C(=O)c3ccccc3)cc2)CC1.[I-] | CI | 0 |
CN1CCN(C(=O)CCNC(=O)Cc2ccc(C(=O)c3ccccc3)cc2)CC1 | CI | 0 |
CN1CCN(CCCCN2c3ccccc3Sc3ccc(C(=O)c4ccccc4)cc32)CC1.O=C(O)C(=O)O | CI | 0 |
CN(C)CCCCN1c2ccccc2Sc2ccc(C(=O)c3ccccc3)cc21.O=C(O)C(=O)O | CI | 0 |
CC1(C)CC=CCCC(O)C(O)CCC(C)(C)C1=O | CI | 0 |
CC1(C)CCCCCCC2CC2CCCCCC(C)(C)C1=O | CI | 0 |
CC1(C)CCCCCCCCCC2CC2CCC(C)(C)C1=O | CI | 0 |
CC1(C)CCCCCCC2OC2CCCCCC(C)(C)C1=O | CI | 0 |
CC1(C)CCCC2CC2CCC(C)(C)C1=O | CI | 0 |
CC1(C)CCCC2OC2CCC(C)(C)C1=O | CI | 0 |
Oc1cc(NNc2cccc3ccccc23)nc(O)n1 | CI | 0 |
Cn1c(=O)cc(NCCc2ccccc2)[nH]c1=O | CI | 0 |
Oc1cc(NNCc2ccccc2)nc(O)n1 | CI | 0 |
Cn1c(=O)cc(N=Nc2ccc(Cl)c(Cl)c2)[nH]c1=O | CI | 0 |
Oc1cc(NNc2ccc3ccccc3c2)nc(S)n1 | CI | 0 |
OC1c2ccccc2C2C1C(c1ccccc1)C1(Cc3ccccc3C1O)C2c1ccccc1 | CI | 0 |
OC1CC(c2ccccc2)C2(C(O)c3ccccc3C2O)C(c2ccccc2)C1 | CI | 0 |
O=C1OC(c2ccccc2)(c2ccccc2)C(=O)OC1(c1ccccc1)c1ccccc1 | CI | 0 |
c1ccc(C2=NCCN2)c(C2=NCCN2)c1 | CI | 0 |
CC(=O)Oc1ccc(-c2nnc(-c3ccc(OC(C)=O)cc3)nn2)cc1 | CI | 0 |
O=C1C=CC(=O)C2C3C=CC(C12)C1C3C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl | CI | 0 |
c1ccc(CNC23C4C5CC6C7C5C2C7C(NCc2ccccc2)(C64)N3Cc2ccccc2)cc1 | CI | 0 |
CCOC12CCC3CC4CCC(OCC)(O1)C4C32 | CI | 0 |
O=C1C2C3C(OCc4ccccc4)C4C5C(OCc6ccccc6)C(C1C35)C24 | CI | 0 |
CC(=O)N1CCN(C23OC4(N5CCN(C(C)=O)CC5)C5C6CC(C7C6C4C72)C53)CC1 | CI | 0 |
C1CN(C23OC4(N5CCOCC5)C5C6CC(C7C6C4C72)C53)CCO1 | CI | 0 |
CCOC(=O)C1=C(O)C2C3CC4C2C(O)=C(C(=O)OCC)C2C1C3C42 | CI | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCCCCCCCNC(=O)C(C#N)=Cc1ccc(O)c(O)c1 | CI | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1COC(=O)C(C#N)=Cc1ccc(O)c(O)c1 | CI | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCN1CCN(C(=O)C(C#N)=Cc2ccc(O)c(O)c2)CC1 | CI | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCN1CCN(C(=O)C(C#N)=Cc2ccc(O)c(O)c2)CC1 | CI | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NC1CCCC(NC(=O)C(C#N)=Cc2ccc(O)c(O)c2)C1 | CI | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCc1cccc(CNC(=O)C(C#N)=Cc2ccc(O)c(O)c2)c1 | CI | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCCCCCCCCCNC(=O)C(C#N)=Cc1ccc(O)c(O)c1 | CI | 0 |
CCOC(=O)C(C(=S)Nc1ccccc1)c1nn2c(=O)cc(C)nc2s1 | CI | 0 |
Cc1nn2c(=O)c([N+](=O)[O-])c(C=Cc3ccco3)nc2s1 | CI | 0 |
Cc1cc(=O)n2nc(CSc3n[nH]c(=N)s3)sc2n1 | CI | 0 |
Cc1cc(=O)n2nc(CSc3nnc(Sc4cc(O)ccc4O)s3)sc2n1 | CI | 0 |
CSc1nnc(SCc2nn3c(=O)cc(C)nc3s2)s1 | CI | 0 |
Cc1cc(=O)n2nc(CSc3n[nH]c(=S)s3)sc2n1 | CI | 0 |
Cc1cc(=O)n2nc(CN3CCCCC3)sc2n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NNC(=O)c3cccc4c(NNc5ccc(S(=O)(=O)Nc6nc(C)cc(C)n6)cc5)c5ccccc5nc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NNc3c4ccccc4nc4c(C(=O)Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)cccc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NNc3c4ccccc4nc4c(C(=O)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)cccc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NNC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NN=c3c4ccccc4n(C)c4ccccc34)cc2)n1 | CI | 0 |
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4[nH]c5ccccc5c(=O)c4c3)cc2)c1C | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4[nH]c5ccccc5c(=O)c4c3)cc2)no1 | CI | 0 |
N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2ccc3[nH]c4ccccc4c(=O)c3c2)cc1 | CI | 0 |
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4nc5ccccc5c(Nc5ccc(S(=O)(=O)Nc6onc(C)c6C)cc5)c4c3)cc2)c1C | CM | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.