smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(CC12CCC3(OO1)C(C)(C)CCCC3(C)O2)OC(=O)c1ccccc1 | 0 |
CC1c2c(O)nc(O)nc2OC1c1ccccc1 | 0 |
CC1C(c2ccccc2)C12C(=O)NC(=O)NC2=O | 0 |
CC1c2c(n(C3OC(CO)C(O)C3O)c(=O)[nH]c2=O)OC1c1ccccc1 | 0 |
Cc1ccc(C2=Nn3c(nc4sc5c(c4c3=O)CCCC5)SC2)cc1 | 0 |
COc1ccc(C2=Nn3c(nc4sc5c(c4c3=O)CCCC5)SC2)cc1 | 0 |
O=c1c2c3c(sc2nc2n1N=C(c1ccc(Cl)cc1)CS2)CCCC3 | 0 |
O=c1c2c3c(sc2nc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2)CCCC3 | 0 |
Cc1sc2nc3n(c(=O)c2c1C)N=C(c1ccccc1)CS3 | 0 |
Cc1ccc(C2=Nn3c(nc4sc(C)c(C)c4c3=O)SC2)cc1 | 0 |
COc1ccc(C2=Nn3c(nc4sc(C)c(C)c4c3=O)SC2)cc1 | 0 |
Cc1sc2nc3n(c(=O)c2c1C)N=C(c1ccc(Cl)cc1)CS3 | 0 |
Cc1sc2nc3n(c(=O)c2c1C)N=C(c1ccc([N+](=O)[O-])cc1)CS3 | 0 |
O=c1c2cc(-c3ccccc3)sc2nc2n1N=C(c1ccccc1)CS2 | 0 |
O=c1c2cc(-c3ccccc3)sc2nc2n1N=C(c1ccc(Cl)cc1)CS2 | 0 |
Cc1ccc(C2=Nn3c(nc4sc(-c5ccccc5)cc4c3=O)SC2)cc1 | 0 |
COc1ccc(C2=Nn3c(nc4sc(-c5ccccc5)cc4c3=O)SC2)cc1 | 0 |
CCOC(=O)c1ccc(Nc2cnc3cc(C(F)(F)F)ccc3n2)cc1 | 0 |
O=C(O)c1ccc(Nc2nc3ccccc3nc2-c2cccs2)cc1 | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Nc2cnc3cc(C(F)(F)F)ccc3n2)cc1)C(=O)OCC | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc1)C(=O)OCC | 0 |
COc1cc(Oc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc(OC)c1OC | 0 |
COc1cc(OC)cc(Oc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)c1 | 0 |
COC(=O)c1ccc(Oc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc1 | 0 |
CCOC(=O)c1nc2ccccc2nc1NCc1cc(OC)c(OC)c(OC)c1 | 0 |
CCOC(=O)c1nc2ccccc2nc1NCc1ccc(OC)c(OC)c1 | 0 |
COc1cc(CNc2nc3ccccc3nc2-c2cccs2)cc(OC)c1OC | 0 |
COc1cc(CNc2nc3ccccc3nc2C(=O)O)cc(OC)c1OC | 0 |
COc1ccc(CNc2nc3ccccc3nc2C(=O)O)cc1OC | 0 |
CCOC(=O)c1nc2ccccc2nc1NCc1ccc(OC)cc1 | 0 |
COc1ccc(CNc2nc3ccccc3nc2-c2cccs2)cc1 | 0 |
O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1c(O)nc2ccccc2c1O | 0 |
Cn1c(=O)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(O)c2ccccc21 | 0 |
C=CCn1c(=O)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(O)c2ccccc21 | 0 |
O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2ccccc2oc1=O | 0 |
O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2cc([N+](=O)[O-])ccc2oc1=O | 0 |
Cc1ccc2oc(=O)c(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)cc2c1 | 0 |
O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2cc(Cl)ccc2oc1=O | 0 |
O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2cc(Br)cc(Br)c2oc1=O | 0 |
CCN(CC)c1ccc2cc(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)c(=O)oc2c1 | 0 |
O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2ccc(O)cc2oc1=O | 0 |
CCCCCCc1cc2cc(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)c(=O)oc2cc1O | 0 |
C=CCc1cccc2cc(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)c(=O)oc12 | 0 |
O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2c(ccc3ccccc32)oc1=O | 0 |
CCn1c(=O)c2c(=O)[nH][nH]c2c2ccccc21 | 0 |
CC(C)CCn1c(=O)c2c(=O)[nH][nH]c2c2ccccc21 | 0 |
CCCc1c(O)nc2ccccc2c1O | 0 |
C=CCc1c(O)nc2ccccc2c1O | 0 |
Oc1nc2ccccc2c(O)c1Cc1ccccc1 | 0 |
Cn1c(=O)c(-c2ccccc2)c(O)c2ccccc21 | 0 |
C=CCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21 | 0 |
O=C(NCCO)c1c(O)nc2ccccc2c1O | 0 |
O=C(NCCCCl)c1c(O)nc2ccccc2c1O | 0 |
CN(C)CCCNC(=O)c1c(O)nc2ccccc2c1O.Cl | 0 |
CN(C)CCCNC(=O)c1c(O)c2ccccc2n(C)c1=O.Cl | 0 |
CCC[N+](C)(C)CCCNC(=O)c1c(O)nc2ccccc2c1O.[Br-] | 0 |
O=c1c2ccccc2n2n1Cc1ccccc1C2 | 0 |
O=c1c2cc([N+](=O)[O-])ccc2n2n1Cc1ccccc1C2 | 0 |
O=c1c2cccnc2n2n1Cc1ccccc1C2 | 0 |
O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N1Cc3ccccc3CCN21 | 0 |
O=C1C2=Cc3ccccc3CCN2c2ccc([N+](=O)[O-])cc21 | 0 |
O=C1C2=Cc3ccccc3CCN2c2ccccc21 | 0 |
O=c1[nH]n(Cc2ccccc2CCl)c2ccc([N+](=O)[O-])cc12 | 0 |
O=c1[nH]n(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12 | 0 |
O=c1[nH]n(Cc2ccccc2Cl)c2ccc([N+](=O)[O-])cc12 | 0 |
COc1ccccc1Cn1[nH]c(=O)c2cc([N+](=O)[O-])ccc21 | 0 |
O=c1[nH]n(Cc2ccccn2)c2ccc([N+](=O)[O-])cc12 | 0 |
O=c1[nH]n(Cc2ccccc2Cl)c2ccccc12 | 0 |
O=c1c2cc([N+](=O)[O-])ccc2[nH]n1Cc1ccccc1Cl | 0 |
O=c1c2cc([N+](=O)[O-])ccc2[nH]n1Cc1ccccn1 | 0 |
O=[N+]([O-])c1ccc2[nH]nc(OCc3ccccc3Cl)c2c1 | 0 |
O=[N+]([O-])c1ccc2[nH]nc(OCc3ccccn3)c2c1 | 1 |
O=c1c2cc([N+](=O)[O-])ccc2n2n1CCCC2 | 0 |
O=c1c2cc([N+](=O)[O-])ccc2n2n1CCCCC2 | 0 |
O=c1ccn2n1Cc1ccccc1C2 | 0 |
Cl.O=c1ccn2n1CCCCC2 | 0 |
CC(C)C1OC(=O)C=CC=CC=CC=CC=CCC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)C=CC1C | 0 |
OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1Cl | 0 |
Nc1ncnc2c1ncn2C(Cl)=C(Cl)Cl | 0 |
CC(=O)OCC1On2nnnc2C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CCN(CC)C(=S)SC1C(=O)NC(=O)NC1=O | 0 |
Oc1nnnc2c1sc1ncccc12 | 0 |
Nc1ncnc2c(C3OC(CO)C(O)C3O)nsc12 | 0 |
c1ccc2c3c([nH]c2c1)C1c2[nH]c4ccccc4c2CCN1CC3 | 0 |
COC(=O)C1=C(C)NC(CF)=C(C(=O)OC)C1c1cccc2c(=O)c3ccccc3oc12 | 0 |
N#Cc1c(N2CCCC2)nsc1Nc1ccccc1 | 0 |
Br.CCOC(=O)c1c(N2CCCC2)nsc1Nc1ccccc1 | 0 |
N#Cc1c(N2CCCC2)nsc1Nc1ccc(F)cc1 | 0 |
CCOC(=O)c1c(N2CCCC2)nsc1Nc1ccc(F)cc1 | 0 |
N#CC1=C(N2CCCC2)NC(=O)CC1=O | 0 |
CCOC(=O)C1=C(N2CCCC2)NC(=O)CC1=O | 0 |
CNC(=O)C(C#N)=C(N)N1CCCC1 | 0 |
CNC(=S)C(C#N)=C(N)N1CCCC1 | 0 |
CCOC(=O)C(C(=S)NC)=C(N)N1CCCC1 | 0 |
N#CC(C(=O)Nc1ccccc1)=C(N)N1CCCC1 | 0 |
N#CC(C(=S)Nc1ccccc1)=C(N)N1CCCC1 | 0 |
CCOC(=O)C(C(=S)Nc1ccccc1)=C(N)N1CCCC1 | 0 |
N#CC(C(=O)NCc1ccccc1)=C(N)N1CCCC1 | 0 |
N#CC(C(=S)NCc1ccccc1)=C(N)N1CCCC1 | 0 |
CCOC(=O)C(C(=S)NCc1ccccc1)=C(N)N1CCCC1 | 0 |
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