smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOP(=O)(CC1CC(O)(CNc2cc(Cl)nc(N)n2)C1)OCC | 0 |
CCOP(=O)(CCC(O)CNc1nc(N)nc(Cl)c1N=Nc1ccc(Cl)cc1)OCC | 0 |
CCOP(=O)(CCCC(O)CNc1nc(N)nc(Cl)c1N=Nc1ccc(Cl)cc1)OCC | 0 |
O=c1ccn(CC2(CO)CCC2)c(=O)[nH]1 | 0 |
O=c1ccn(CC2(CO)CC(Cc3ccccc3)C2)c(=O)[nH]1 | 0 |
O=c1ccn(CC2(CO)CCCC2)c(=O)[nH]1 | 0 |
Cc1cn(CC2(CO)CCC2)c(=O)[nH]c1=O | 0 |
Nc1cccnc1NCC1(CO)CCCC1 | 0 |
O=[N+]([O-])c1cccnc1NCC1(CO)CC(Cc2ccccc2)C1 | 0 |
O=[N+]([O-])c1cccnc1NCC1(CO)CCCC1 | 0 |
Nc1nc(Cl)cc(OCC2(CO)CCCC2)n1 | 0 |
Nc1nc(Cl)cc(OCC2(CO)CC=CC2)n1 | 0 |
Nc1nc(Cl)cc(OCC2(CO)CCCCC2)n1 | 0 |
CCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O | 1 |
OCC1c2ccccc2-n2nc(-c3ccccc3)c(O)c21 | 0 |
CC(=O)C(C(C)=O)C1c2ccccc2-n2nc(-c3ccccc3)c(O)c21 | 0 |
CC(=O)OCCC1c2ccccc2-n2nc(-c3ccccc3)c(O)c21 | 0 |
O=C1c2ccccc2C=CC(c2ccccc2)=NN1c1ccccc1Cl | 0 |
COCOc1c(C(OCOC)c2cnc(Sc3ccccc3)n2C)ccc(OC)c1OC | 0 |
COCOc1c(C(O[Si](C)(C)C(C)(C)C)c2cnc(Sc3ccccc3)n2C)ccc(OC)c1OC | 0 |
c1ccc(N=C2SC(c3ccccc3)CN2C23CC4CC(CC(C4)C2)C3)cc1 | 0 |
CN(C)c1ccc(Cc2cc3c(O)ccc(O)c3cc(Cc3ccc(N(C)C)cc3)c2=O)cc1 | 0 |
O=C1c2cc(Cc3ccccc3)c(=O)c(Cc3ccccc3)cc2C(=O)c2cc(Cc3ccccc3)c(=O)c(Cc3ccccc3)cc21 | 0 |
N#Cc1c(Nc2ccccc2)n2[nH]c(=N)c(N=Nc3ccccc3)c2[nH]c1=N | 0 |
N#Cc1c(-c2ccc(Cl)cc2)c2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 | 0 |
Nc1ncnc2c1ncn2C1OC(CO)C(O)C(O)C1O | 0 |
CCOC(=O)c1[nH]c2ccccc2c1C(=O)CC(NC(=O)C(F)(F)F)C(=O)OC | 0 |
CCOC(=O)c1[nH]c2cccc3c2c1CCC(NC(=O)C(F)(F)F)C3=O | 0 |
COC(=O)c1ccc(NCc2cc(OC)ccc2OC)cc1 | 0 |
Cl.Nc1ccccc1OCCCOc1ccccc1N | 0 |
C=CCOc1ccccc1N=NC(C#N)=NNc1ccccc1OCC=C | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cn1)C(N)=O | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(O)cn1)C(N)=O | 0 |
NC(=O)C(N)Cc1ccc(O)cn1 | 0 |
NC(Cc1ccc(O)cn1)C(=O)O | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(O)cn1)C(=O)O | 0 |
O=C(O)C(Cc1ccc(O)cn1)NC(=O)C(F)(F)F | 0 |
NC(Cc1ccc(OCc2ccccc2)cn1)C(=O)O | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cn1)C(=O)O | 0 |
NC(Cc1ccc(OCc2ccccc2)cn1)C(=O)OCc1ccccc1 | 0 |
O=C(OCc1ccccc1)C(Cc1ccc(OCc2ccccc2)cn1)NC(=O)C(F)(F)F | 0 |
NC(Cc1ccc(O)cn1)C(=O)NC(C(=O)O)c1ccccc1 | 0 |
CC(NC(=O)C(N)Cc1ccc(O)cn1)C(=O)O | 0 |
NCCCCC(NC(=O)C(N)Cc1ccc(O)cn1)C(=O)O | 0 |
O=S(=O)(c1ccccc1)C(c1ccc2ccccc2n1)S(=O)(=O)c1ccccc1 | 0 |
Clc1cccc(N=CC=CNc2cccc(Cl)c2)c1 | 0 |
COc1ccc(N=CC=CNc2ccc(OC)cc2)cc1 | 0 |
C(=CNc1ccc(Oc2ccccc2)cc1)C=Nc1ccc(Oc2ccccc2)cc1 | 0 |
C(=CNc1ccc(-c2ccccc2)cc1)C=Nc1ccc(-c2ccccc2)cc1 | 0 |
Fc1ccc(N=CC=CNc2ccc(F)cc2)cc1 | 0 |
O=[N+]([O-])c1ccc(N=CC=CNc2ccc([N+](=O)[O-])cc2)cc1 | 0 |
Clc1cc(Cl)cc(N=CC=CNc2cc(Cl)cc(Cl)c2)c1 | 0 |
CS(=O)(=O)c1ccc(N=CC=CNc2ccc(S(C)(=O)=O)cc2)cc1 | 0 |
Clc1ccc(N=CC=CNc2ccc(Cl)cn2)nc1 | 0 |
N#CC(C#N)=Cc1cc(O)c(O)c(O)c1 | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1 | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCCNC(=O)C(C#N)=Cc1ccc(O)c(O)c1 | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCCCCCNC(=O)C(C#N)=Cc1ccc(O)c(O)c1 | 0 |
N#CC(=Cc1cc(O)c(O)c(O)c1)C(=O)NCCCCNC(=O)C(C#N)=Cc1cc(O)c(O)c(O)c1 | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCc1ccc(O)c(O)c1 | 0 |
N#CC(=Cc1ccccc1)S(=O)(=O)C(C#N)=Cc1ccc(O)c(O)c1 | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=S)NCc1ccccc1 | 0 |
N#CC(=Cc1cc(O)c(O)c(Br)c1)C(=O)NCCCNC(=O)C(C#N)=Cc1cc(O)c(O)c(Br)c1 | 0 |
N#CC(=Cc1cc(O)c(O)c(I)c1)C(=O)NCCCc1ccccc1 | 0 |
CC=CCSc1cc(NC(=S)c2ccsc2C)ccc1Cl | 1 |
Cl.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCn3ccnc3[N+](=O)[O-])c12 | 0 |
OCC1SC(c2ccccc2)CC1O | 0 |
O=P1(Oc2ccccc2)OCC2SC(c3ccccc3)CC2O1 | 0 |
N#CC1(C#N)NC(c2cccs2)C(C#N)(C#N)NC1c1cccs1 | 0 |
N#CC1(C#N)NC(c2ccsc2)C(C#N)(C#N)NC1c1ccsc1 | 0 |
[N-]=[N+]=Nc1ccc2c(c1)Sc1ccccc1N2CCCCCl | 0 |
O=[N+]([O-])c1c(F)c(F)c2c(c1F)Nc1ccccc1S2 | 0 |
CCOC(=O)C(O)C(O)C(=O)NCc1ccc(C(=O)c2ccccc2)cc1 | 0 |
O=[N+]([O-])c1cc([N+](=O)[O-])c(-[c-]2nc(Cl)c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[n+]2=O)c([N+](=O)[O-])c1 | 0 |
O=[N+]([O-])c1ccc(Sc2nnc(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)c([N+](=O)[O-])c1 | 0 |
Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(-c2nnc(-c3c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c3[N+](=O)[O-])s2)c1[N+](=O)[O-] | 0 |
COC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1 | 0 |
CNc1ccc(S(=O)Nc2ccc(OC)cc2)cc1 | 0 |
O=S(Nc1ccccc1)c1ccc(Cl)cc1 | 0 |
COc1ccc(NS(=O)c2ccc(OC)cc2)cc1 | 0 |
CNc1ccc(S(=O)Nc2ccccc2)cc1 | 0 |
O=S(Nc1ccccc1)c1ccc(-c2ccccc2)cc1 | 0 |
COc1ccc(NS(=O)c2c(C)cc(C)cc2C)cc1 | 0 |
O=S(Nc1ccccc1)c1ccc(N2CCOCC2)cc1 | 0 |
COc1ccc(NS(=O)CCCc2ccccc2)cc1 | 0 |
COc1ccccc1S(=O)Nc1ccccc1 | 0 |
O=S(Nc1ccccc1)c1ccc(Cl)c(Cl)c1 | 0 |
COc1ccc(NS(=O)c2ccc(Cl)cc2)cc1 | 0 |
CN(C)c1ccc(S(=O)Nc2ccccc2)cc1 | 0 |
COc1ccc(NS(=O)c2ccccc2OC)cc1 | 0 |
O=S(CCc1ccccc1)Nc1ccccc1 | 0 |
COc1ccc(NS(=O)C2CCCCC2)cc1 | 0 |
COc1ccc(NS(=O)CCc2ccccc2)cc1 | 0 |
COc1ccc(NS(=O)c2cccc(C)c2)cc1 | 0 |
COc1ccc(NS(=O)c2ccc(-c3ccccc3)cc2)cc1 | 0 |
O=S(Nc1ccccc1)c1cccc(Cl)c1 | 0 |
O=S(Nc1ccccc1)c1ccccc1Oc1ccccc1 | 0 |
CCCc1cc(=O)oc2c3c(cc(OC(C)C)c12)OC(C)C(C)C3=NO | 0 |
O=S(=O)(O)c1cc(NC(=S)c2ccc3cccnc3c2O)ccc1C=Cc1ccc(NC(=S)c2ccc3cccnc3c2O)cc1S(=O)(=O)O.[NaH] | 1 |
COC(=O)C1CC2c3ccccc3N(S(=O)(=O)c3ccccc3)C2N1C(=O)OC | 0 |
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