smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=c1n(-c2ccccc2)c(=O)n2n1C1CCC2CC1 | CI | 0 |
COc1ccc(C=NNC(=O)c2ccc(OCc3nc4ccccc4[nH]3)cc2)cc1 | CI | 0 |
O=C(NN=Cc1ccc(O)cc1)c1ccc(OCc2nc3ccccc3[nH]2)cc1 | CI | 0 |
CCN(CC)CCOC(=O)c1c(C)oc2cc3c(C(=O)OCCN(CC)CC)c(C)oc3cc12 | CI | 0 |
N#Cc1c(N)oc2cc3c(C#N)c(N)oc3cc12 | CI | 0 |
Cn1c2c(c3cc(Cl)cc(Cl)c31)-c1ncncc1CC2 | CI | 0 |
O=C(O)C(O)C(O)C(=O)O.c1ccc2c3c([nH]c2c1)CCc1cncnc1-3 | CI | 0 |
CC1C(n2[nH]c(=O)n(C)c2=O)c2ccccc2-n2c(=O)n(C)c(=O)n21 | CI | 0 |
Cn1c(=O)[nH]n(C2Cn3c(=O)n(C)c(=O)n3-c3ccccc32)c1=O | CI | 0 |
N#CC1C2C1C1C=CC2n2c(=O)n(-c3ccccc3)c(=O)n21 | CI | 0 |
COC(=O)C1C2C1C1C=CC2n2c(=O)n(-c3ccccc3)c(=O)n21 | CI | 0 |
Cc1n[nH]c2c1NC(=O)OC2 | CI | 0 |
Cc1n[nH]c2c1NC(=O)OC2C | CI | 0 |
CC1Oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)C(C)C6=O)c(O)cc(O)c3c(O)c2C(=O)C1C | CI | 0 |
CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1 | CI | 0 |
CCN(CC)Cc1c(OC)ccc2[nH]c3c4ccc(Cl)cc4ncc3c12 | CI | 0 |
COc1ccc2c(c1)nc(O)c1c3ccccc3[nH]c21 | CI | 0 |
N#CC1=CNc2ccccc2NC1=N | CI | 0 |
CCOC(=O)C1=CNc2ccccc2NC1=N | CI | 0 |
COc1ccc2nc(CC(C)C)c3c(c2c1)-c1ccccc1C3=O | CI | 0 |
Cc1ccc2c3c(c(C)nc2c1)C(=O)c1ccccc1-3 | CI | 0 |
COc1cc([N+](=O)[O-])ccc1C(=O)Nc1c2ccccc2nc2ccccc12 | CI | 0 |
COc1cc(C(=O)Nc2c3ccccc3nc3ccccc23)cc(OC)c1OC | CI | 0 |
O=C(CN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)c1ccc(F)cc1 | CI | 0 |
O=C(CN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)c1ccc(Cl)cc1 | CI | 0 |
CC(C)CN1CC(=O)N2CCCC(c3ccccc3)N2C(=O)C1 | CI | 0 |
CCCCN1CC(=O)N2CCCC(c3ccccc3)N2C(=O)C1 | CI | 0 |
COc1cccc2c1ccc1nonc12 | CI | 0 |
CC(=O)Oc1cccc2c1ccc1nonc12 | CI | 0 |
c1cnc2c3cnc4sccc4c3nn2c1 | CI | 0 |
Cc1cc(C)n2nc3c4ccsc4ncc3c2n1 | CI | 0 |
O=[N+]([O-])c1ccc(CSSCc2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
c1ccc(CSSCc2ccccc2)cc1 | CI | 0 |
Cc1c(N)c2ccccc2c(=O)n1C | CI | 0 |
CCC(=O)c1cn(C)c(=O)c2ccccc12 | CI | 0 |
COC(=O)c1cc(=O)nc(NN=Cc2ccc(C)cc2)s1 | CI | 0 |
COC(=O)c1cc(=O)nc(NN=Cc2ccccc2O)s1 | CI | 0 |
COC(=O)c1cc(=O)nc(NN)s1 | CI | 0 |
CC(N)=Cc1nc(=O)ccs1 | CI | 0 |
O=C1CN(N2CCOCC2)CC(=O)N2CCCCN12 | CI | 0 |
CC1CCCN2C(=O)CN(N3CCOCC3)CC(=O)N12 | CI | 0 |
O=C1CN(C2CCCCC2)CC(=O)N2CCCCN12 | CI | 0 |
CC1CCCN2C(=O)CN(C3CCCCC3)CC(=O)N12 | CI | 0 |
CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1cccc(C)n1 | CI | 0 |
CCCC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1ccccn1 | CI | 0 |
Cc1c(Cl)cccc1Nc1ncccc1C(=O)OCC(O)CO | CI | 0 |
Cc1c(Cl)cccc1Nc1ncccc1C(=O)O | CI | 0 |
Cc1cn(C2CC3OP(C)(=O)OCC3O2)c(=O)[nH]c1=O | CM | 1 |
Cc1cn(C2CC3OP(=O)(C(C)(C)C#N)OCC3O2)c(=O)[nH]c1=O | CI | 0 |
CCOC(=O)C1Cc2c(O)nc(O)nc2OC1c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCOC(=O)C1Cc2c(O)nc(O)nc2OC1(C)c1ccccc1 | CI | 0 |
CCCCC1SC2=NCCN2C1(O)c1ccc(Cl)cc1 | CI | 0 |
CCC1SC2=NCCN2C1(O)c1ccc(Cl)cc1 | CI | 0 |
CC1(COc2ccccc2OCC2(C)CO2)CO1 | CI | 0 |
c1ccc(OCC2CO2)c(OCC2CO2)c1 | CI | 0 |
CC(=O)OCC1=C(C)CC(C(C)C2CCC3C4CC5OC56C(OC(C)=O)C=CC(=O)C6(C)C4CCC23C)OC1=O | CI | 0 |
CC(=O)OCC1=C(C)CC(C(COC(C)=O)C2CCC3C4CC5OC56CC=CC(=O)C6(C)C4CCC23C)OC1=O | CI | 0 |
N=c1[nH]c2c(-c3ccc([N+](=O)[O-])cc3)nnn2c2ccccc12 | CI | 0 |
N=c1[nH]c2c(-c3ccc([N+](=O)[O-])cc3)nnn2c2cccc(Cl)c12 | CI | 0 |
CC(=O)c1cc(-c2ccccn2)c(=O)n2ccccc12 | CI | 0 |
CCOC(=O)c1cc(-c2ccccn2)c(=O)n2ccccc12 | CI | 0 |
CC12CC(OC(=O)C1(C)O)C(C1(O)CCC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC31C)C2 | CI | 0 |
CC12CC(OC(=O)C1(C)O)C(C1(O)CCC3C4CC5OC56CC=CC(=O)C6(C)C4CCC31C)C2 | CI | 0 |
COC(=O)c1noc2c1CSc1ccccc1-2 | CI | 0 |
CN(C)CCNC(=O)c1noc2c1CSc1ccccc1-2 | CI | 0 |
O=C(O)c1nn(-c2ccccc2)c2c1CSc1ccccc1-2 | CI | 0 |
CN(C)CCNC(=O)c1nn(-c2ccccc2)c2c1CSc1ccccc1-2 | CI | 0 |
Cc1nnc2n1N=C(c1ccc(O)c(O)c1O)CS2 | CI | 0 |
CCCCCc1nnc2n1N=C(c1ccc(Cl)cc1)CS2 | CI | 0 |
Cc1nnc2sc3c(Cl)c4nn5c(C)nnc5sc4c(Cl)c3nn12 | CI | 0 |
CCc1nnc2sc3c(Cl)c4nn5c(CC)nnc5sc4c(Cl)c3nn12 | CI | 0 |
Cc1c2c(C#N)nccc2c(C)c2c1c1ccccc1n2Cc1ccccc1 | CI | 0 |
Cc1c2c(C(N)=O)nccc2c(C)c2c1c1ccccc1n2Cc1ccccc1 | CI | 0 |
CC1(C)CCCC2C1=NOC2O | CI | 0 |
CC(=O)OCC1(C)ON=C2CCCCC21 | CI | 0 |
COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)S2)cc1 | CI | 0 |
Clc1ccc(CN2CCCN(Cc3ccc(Cl)c(Cl)c3)S2)cc1Cl | CI | 0 |
C[Si](C)(C)OC=C1CCCCC1=O | CI | 0 |
O=C1CCCCC1=C(Br)I | CI | 0 |
CN(C)c1ccc2c3c(c(=O)oc2c1)CCC3 | CI | 0 |
CCCNCC(O)COc1ccc2c3c(c(=O)oc2c1)CCC3 | CI | 0 |
CN(C)P1(=O)NCC(C(C)(C)C)CO1.CN(C)P1(=O)NCC(C(C)(C)C)CO1 | CI | 0 |
CC(C)(C)C1CNP(C)(=O)OC1.CC(C)(C)C1CNP(C)(=O)OC1 | CI | 0 |
O=C1CCC(C(Sc2ccccc2)(Sc2ccccc2)Sc2ccccc2)C1 | CI | 0 |
CC1C(=O)CCC1C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1 | CI | 0 |
CC1N=C(SCc2ccc(Cl)cc2)N2C(C)N=C(SCc3ccc(Cl)cc3)N12 | CI | 0 |
CC1N=C(SCc2c(F)cccc2Cl)N2C(C)N=C(SCc3c(F)cccc3Cl)N12 | CI | 0 |
CC1N=C(SCC(=O)c2ccc(Cl)cc2)N2C(C)N=C(SCC(=O)c3ccc(Cl)cc3)N12 | CI | 0 |
CC1N=C(SCC(=O)c2ccc(F)cc2)N2C(C)N=C(SCC(=O)c3ccc(F)cc3)N12 | CI | 0 |
Cn1c(=O)c2nc(-c3ccc(Cl)cc3)oc2n(C)c1=O | CI | 0 |
Cn1c(=O)c2nc(-c3ccccc3)oc2n(C)c1=O | CI | 0 |
CN(C)C1C(O)=C(C(=O)NCN2CCOB(c3ccccc3)OCC2)C(=O)C2(O)C(O)=C3C(=O)C4C(O)=CC=CC4C(C)(O)C3CC12 | CM | 1 |
CC1COB(c2ccccc2)OCC(C)N1CNC(=O)C1=C(O)C(N(C)C)C2CC3C(=C(O)C2(O)C1=O)C(=O)C1C(O)=CC=CC1C3(C)O | CM | 1 |
CCN(CC)c1c(-c2ccccc2)nnc2c3ccccc3nn12 | CI | 0 |
c1ccc(-c2cn3nc4ccccc4c3nn2)cc1 | CI | 0 |
CCN1CC2(OC(=O)c3ccccc3NC(C)=O)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC | CI | 0 |
CCN1CC2(OC(=O)c3ccccc3NC(C)=O)CCC(OC)C34C2CC(O)(C13)C1(O)CC(OC)C2CC4C1(O)C2OC | CI | 0 |
S=c1sc(-c2ccccc2)c[se]1 | CI | 0 |
COc1ccc(-c2c[se]c(=S)s2)cc1 | CI | 0 |
O=C(Cn1ccnc1[N+](=O)[O-])c1ccccc1 | CI | 0 |
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