smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
NC(=O)NN=C(CC1OC(=O)c2ccccc21)c1ccco1 | CI | 0 |
COC(=O)c1ccccc1NC(=O)C(=O)NNC(=O)c1ccncc1 | CI | 0 |
O=C(NNC(=O)c1ccncc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl | CI | 0 |
CCCCN(CC)C(=O)C(=O)Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O | CI | 0 |
COC(=O)C(=O)C(C(=O)C(N)=O)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | CI | 0 |
[N-]=[N+]=NC1OC(=O)C(Cl)=C1N=P(c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
O=C1OC(Cl)C(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)=C1Cl | CI | 0 |
OC1=CN=COc2ccccc21 | CI | 0 |
CC1=NC=C(O)c2ccccc2O1 | CI | 0 |
Cl.N=c1n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2n1Cc1ccccc1 | CI | 0 |
Cl.N=c1n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2n1Cc1ccc(Cl)cc1 | CI | 0 |
N=c1[nH]c2ccccc2n1CC(=O)NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
Cl.Cn1c(=N)n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21 | CI | 0 |
O=C(Nc1nc2ccccc2n1Cc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
NC(=O)C(=O)C1CCC2=C(Sc3ccccc3N2)C1=O | CI | 0 |
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1S2 | CI | 0 |
CC(C)c1ccc(Cc2ccc(C(C)C)c(NC(=O)C(=O)Cc3cnc4ccccc4n3)c2C(C)C)c(C(C)C)c1NC(=O)C(=O)Cc1cnc2ccccc2n1 | CI | 0 |
CCc1ccc(Cc2ccc(CC)c(NC(=O)C(=O)Cc3nc4ccccc4nc3C)c2CC)c(CC)c1NC(=O)C(=O)Cc1nc2ccccc2nc1C | CI | 0 |
Cc1ccc(NC(=O)C(=O)Cc2cc[n+]([O-])cc2)cc1 | CI | 0 |
O=C(Cc1cc[n+]([O-])cc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl | CI | 0 |
CC(=CC(=O)OCCCCCCCC(=O)NC1CCCNC1=O)C(O)C1OCC(CC=CC(C)C(C)O)C(O)C1O | CM | 1 |
CC(=CC(=O)OCCCCCCCC(=O)NC1CCCNC1=O)CC1OCC(CC=CC(C)C(C)O)C(O)C1O | CI | 0 |
CC(C)(C)c1ccc(Oc2ccc3c4nc5nc(nc6nc(nc7nc(nc(n4)c3c2)c2ccc(Oc3ccc(C(C)(C)C)cc3C(C)(C)C)cc72)c2ccc(Oc3ccc(C(C)(C)C)cc3C(C)(C)C)cc62)c2cc(Oc3ccc(C(C)(C)C)cc3C(C)(C)C)ccc52)c(C(C)(C)C)c1 | CI | 0 |
CCCCCCCCCc1ccc(Oc2ccc3c4nc5nc(nc6nc(nc7nc(nc(n4)c3c2)c2ccc(Oc3ccc(CCCCCCCCC)cc3)cc72)c2ccc(Oc3ccc(CCCCCCCCC)cc3)cc62)c2cc(Oc3ccc(CCCCCCCCC)cc3)ccc52)cc1 | CI | 0 |
CC(C)(C)COc1ccc2c3nc4nc(nc5nc(nc6nc(nc(n3)c2c1)c1ccc(OCC(C)(C)C)cc61)c1ccc(OCC(C)(C)C)cc51)c1cc(OCC(C)(C)C)ccc41 | CI | 0 |
CCCCCCCCCCCCCCCCCCOc1ccc2c3nc4nc(nc5nc(nc6nc(nc(n3)c2c1)c1cc(OCCCCCCCCCCCCCCCCCC)ccc61)c1ccc(OCCCCCCCCCCCCCCCCCC)cc51)c1cc(OCCCCCCCCCCCCCCCCCC)ccc41 | CI | 0 |
CC(C)(c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1 | CI | 0 |
CC(C#N)Nc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(NC(C)C#N)cc4)cc3)cc2)cc1 | CI | 0 |
CS(=O)(=O)OC1CCC2(C#N)CCC1C2=O | CI | 0 |
N#CC12CCC(O)C(CC1)C2=O | CI | 0 |
CC(CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | CI | 0 |
CC(CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)Nc1ccccc1 | CI | 0 |
COC(=O)C1(C)CCCC2(C)C1CCC1C=C(C)C3CCC12C3 | CI | 0 |
CC(=O)OCC1(C)CCCC2(C)C1CCC1C=C(C)C3CCC12C3 | CI | 0 |
CC1(C)CCCC2(C)C1CCC1CC(O)C3(C)CCC12C3 | CI | 0 |
COC(=O)CC(=O)OC1CC2CCC3C(C)(C)CCCC3(C)C23CCC1(C)C3 | CI | 0 |
COC(=O)C1(C)CCCC2(C)C3CC4OOC3(C=C4C(C)C)CCC12 | CI | 0 |
COC(=O)C1(C)CCCC2(C)C3CC4OOC3(C=C4C(C)(C)O)CCC12 | CI | 0 |
C=CC1(C)CC(O)C2C(=C)C(=O)OC2C1C(=C)C=O | CI | 0 |
C=C1C(=O)OC2C1CC(O)C(C)(CC)C2C(=C)C=O | CI | 0 |
Cc1cc(C)n(-c2c(O)ccc(O)c2-n2nc(C)cc2C)n1 | CI | 0 |
Oc1ccc(O)c(-n2cccn2)c1-n1cccn1 | CM | 1 |
Cc1ccc(NC(=O)C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2C(=O)NC(=O)NC2=O)cc1 | CI | 0 |
N#Cc1ccccc1NC(=O)C(=NNc1ccc([N+](=O)[O-])cc1)C1C(=O)NC(=O)NC1=O | CI | 0 |
CC1(C)N=C(c2ccccn2)C(c2ccccn2)=NC1(C)C | CI | 0 |
Cc1cccc(C2=NC(C)(C)C(C)(C)N=C2c2cccc(C)n2)n1 | CI | 0 |
CC(=O)OCC1(C)C(N(C)C)CCC23CC24CCC2(C)C(C(C)N(C)C)C(O)CC2(C)C4C=CC13 | CI | 0 |
CC(C1C(O)CC2(C)C3C=CC4C(C)(C)C(N(C)C)CCC45CC35CCC12C)N(C)C | CI | 0 |
CSc1nc2c(c(O)c(C)c(=O)n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(=O)n1C | CI | 0 |
CSc1nc2c(c(O)c(C)c(=O)n2C2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(=O)n1C | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1N=C(c2cc([N+](=O)[O-])ccc2Cl)N(NC(=O)c2ccc(N=Cc3ccc(N(CCC#N)S(C)(=O)=O)cc3C)cc2)C1=O | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=Nc1ccc(C(=O)NN2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1 | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1N=C(C=Cc2ccccc2)N(NC(=O)CC(=O)Nc2ccccc2Cl)C1=O | CI | 0 |
COc1ccc(NC(=O)CC(=O)NN2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3C)N=C2C=Cc2ccccc2)cc1 | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C(NC(=O)C=Cc1ccccc1)NC(=O)Nc1ccccc1C | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C(NC(=O)C=Cc1ccccc1)NC(=O)Nc1ccc(Cl)cc1 | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C(NC(=O)C=Cc1ccccc1)C(=O)Nc1ccccc1Cl | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C(NC(=O)C=Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
Cc1nc2cc(N=Nc3c(O)ccc4ccccc34)ccc2[nH]1 | CI | 0 |
CCc1nc2cc(N=Nc3c(O)ccc4ccccc34)ccc2[nH]1 | CI | 0 |
NC(=O)N1N=C2c3ccccc3CCC2C1c1ccccc1 | CI | 0 |
NC(=S)N1N=C2c3ccccc3CCC2C1c1ccccc1 | CI | 0 |
CSc1nc(-c2ccccc2)c2c(n1)-c1ccccc1CC2 | CI | 0 |
COc1cc(-c2nc(SC)nc3c2CCc2ccccc2-3)cc(OC)c1OC | CI | 0 |
CC1=NN2C(=O)CSC2=NC(C)(C)C1 | CI | 0 |
CC1=NN2C(=O)C(C)SC2=NC(C)(C)C1 | CI | 0 |
O=C(NCCS(=O)(=O)N1C(=O)C2CCCN2C(=O)C1Cc1ccccc1)OCc1ccccc1 | CI | 0 |
CN(CCS(=O)(=O)N1C(=O)C2CCCN2C(=O)C1Cc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
O=C(c1ccc(Cl)cc1)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1 | CI | 0 |
CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1Cl)C(=O)N1CCN(c2ccccc2)CC1 | CI | 0 |
CCOC(=O)C(C(=O)c1ccccc1)=[N+]1c2ccccc2N(C)[C-]1C | CI | 0 |
CCOC(=O)C(C(=O)c1ccc([N+](=O)[O-])cc1)=[N+]1c2ccccc2N(C)[C-]1C | CI | 0 |
CCOC(=O)C(C=O)=[N+]1c2ccccc2N(C)[C-]1C | CI | 0 |
CCOC(=O)C(=O)C(C(=O)OCC)=[N+]1c2ccccc2N(C)[C-]1C | CI | 0 |
COc1ccc2[nH]c3c4c(cc(-c5ccccc5)c3c2c1)C(=O)N(c1ccccc1)C4=O | CI | 0 |
CCn1c2ccccc2c2c(-c3ccccc3)cc3c(c21)C(=O)N(c1ccccc1)C3=O | CI | 0 |
COc1ccc(C(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)cc1O | CI | 0 |
O=C(OC1C2C=COC(OC3OC(CO)C(O)C(O)C3O)C2C2(CO)OC12)c1ccc(O)c(O)c1 | CI | 0 |
COc1cc(Br)c(C=Nc2cccc3ccc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc23)cc1OC | CI | 0 |
COc1cc(Br)c(C=Nc2cccc3ccc(OS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc23)cc1OC | CI | 0 |
CCC(CC)n1cc(C(=O)NC(=O)NCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCNC(=O)NC(=O)c2cn(C(CC)CC)c(=O)[nH]c2=O)c(=O)[nH]c1=O | CI | 0 |
C=CCn1cc(C(=O)NC(=O)NCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCNC(=O)NC(=O)c2cn(CC=C)c(=O)n(C)c2=O)c(=O)n(C)c1=O | CI | 0 |
Cc1c2c(cc3c(=O)ccn(CCN(C)C)c13)c(=O)ccn2CCN(C)C | CI | 0 |
CCN(CC)CCn1ccc(=O)c2cc3c(=O)ccn(CCN(CC)CC)c3c(C)c21 | CI | 0 |
O=[N+]([O-])c1ccc2c(Nc3ccccc3-c3ccccc3Nc3c4ccccc4nc4cc([N+](=O)[O-])ccc34)c3ccccc3nc2c1 | CI | 0 |
COc1ccc2nc3cc(Cl)ccc3c(Nc3ccccc3-c3ccccc3Nc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 | CI | 0 |
Br.CN(C)CCCSc1c2ccccc2nc2cc(NCC(=O)Nc3ccccc3-c3ccccc3NC(=O)CNc3ccc4c(SCCCN(C)C)c5ccccc5nc4c3)ccc12 | CI | 0 |
Br.CCN(CC)CCSc1c2ccccc2nc2cc(NCC(=O)Nc3ccccc3-c3ccccc3NC(=O)CNc3ccc4c(SCCN(CC)CC)c5ccccc5nc4c3)ccc12 | CI | 0 |
CNc1nnnn1C1OC(CO)C(O)C1O | CI | 0 |
CCOC(=O)CNc1nnnn1C1OC(CO)C(O)C1O | CI | 0 |
CCOC(=O)C(C#N)=C1NC(C(=O)OCC)CO1 | CI | 0 |
O=[N+]([O-])C(=C1NCCO1)C(Cl)=C(Cl)Cl | CI | 0 |
CCOC(=O)C(C(=O)c1ccccc1)=C1NCCN1 | CM | 1 |
CCOC(=O)C(C(=O)c1ccccc1)=C1NCCN1C | CI | 0 |
COC1=CC(=O)NCCN1 | CI | 0 |
CC1=CC(=O)NCCN1C | CI | 0 |
COc1c(OCc2ccccc2)c(OCc2ccccc2)cc(CO)c1-c1c(CO)cc(OCc2ccccc2)c(OCc2ccccc2)c1OC | CI | 0 |
COc1c(OCc2ccccc2)c(OCc2ccccc2)cc(COS(=O)(=O)O)c1-c1c(COS(=O)(=O)O)cc(OCc2ccccc2)c(OCc2ccccc2)c1OC.[NaH] | CI | 0 |
O=C(Nc1nc(=S)[nH][nH]1)C(=O)C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] | CI | 0 |
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