smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Clc1ccc(C=NNc2nnc3c4ccccc4c4ncccc4c3n2)cc1 | CI | 0 |
COc1ccccc1C=NNc1nnc2c3ccccc3c3ncccc3c2n1 | CI | 0 |
C=C1CC23CC4C5C6(C)CC(O)CC57C(C2C(O)C1C(O)C37)N4C6 | CI | 0 |
C=C1C2CC3C4N5CC6(C)CCCC47C6C5CC3(C1O)C7C2O | CI | 0 |
C=C1C2CC3C4N5CC6(C)CCCC47C(C2O)C3(CC5(O)C67)C1O | CI | 0 |
C=C1C(OC(=O)C(C)C)C23CC4(O)C5C6(C)CCCC57C(C2CC1(O)C(O)C37)N4C6 | CI | 0 |
COc1cc(OC)c(OC)cc1C=NNC(=O)NN=Cc1cc(OC)c(OC)cc1OC | CI | 0 |
O=C(NN=Cc1cccc(O)c1O)NN=Cc1cccc(O)c1O | CI | 0 |
O=C(NN=Cc1cc(Br)ccc1O)NN=Cc1cc(Br)ccc1O | CI | 0 |
O=C(NN=Cc1ccc(Br)cc1)NN=Cc1ccc(Br)cc1 | CI | 0 |
Cc1[nH]cc2c1C(c1ccccc1)=NCC(=O)N2 | CI | 0 |
Cc1c2c(cn1C)NC(=O)CN=C2c1ccccc1 | CI | 0 |
CCc1c2c(c(C)n1C)C(c1ccccc1)=NCC(=O)N2 | CI | 0 |
Cc1[nH]cc2c1C(c1ccccc1F)=NCC(=O)N2 | CI | 0 |
CC(C)c1nsc(N)c1C(N)=O | CI | 0 |
N#Cc1cnsc1 | CI | 0 |
CCOc1snc(C(Cl)(Cl)Cl)c1Cl | CI | 0 |
COC(=O)c1nsc(OC)c1Cl | CI | 0 |
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 | CI | 0 |
COP(=O)(OC)C(=Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC=O | CI | 0 |
OCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 | CI | 0 |
COP(=O)(OC)C(=Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(C)=O | CI | 0 |
COc1ccc2c(c1)CCC1C(=O)NN=C21 | CI | 0 |
COc1cc2c(c(OC)c1OC)CCC1C(=O)NN=C21 | CI | 0 |
COc1cc2c(c(OC)c1OC)CCC1(C)C(=O)NN=C21 | CI | 0 |
COc1cc2c(c(OC)c1OC)C1=NNC(=O)C1(C)CC2 | CI | 0 |
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 | CI | 0 |
COc1ccc2cc3[n+](cc2c1OC)CCc1cc(O)c(O)cc1-3.[Cl-] | CI | 0 |
COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2.[Cl-] | CI | 0 |
COc1cc2c(cc1OC)-c1cc3ccccc3c[n+]1CC2.[Cl-] | CI | 0 |
COc1ccc(-c2sc(N=Cc3ccc(N(C)CCC#N)cc3)c(C#N)c2C)cc1OC | CM | 1 |
COc1ccc(-c2sc(N=Cc3cc(OC)c(OC)c(OC)c3)c(C#N)c2C)cc1OC | CI | 0 |
COc1ccc(-c2sc(N=Cc3cc(Br)cc(Br)c3O)c(C#N)c2C)cc1OC | CI | 0 |
Cc1c(-c2ccccc2)sc(N=Cc2cc(Br)cc(Br)c2O)c1C#N | CI | 0 |
N#CNC(=N)NP(=O)(Oc1ccccc1)Oc1ccccc1 | CI | 0 |
CCCCN.N#CNC(=N)NP(=O)(Oc1ccccc1)Oc1ccccc1 | CI | 0 |
N=C(N)NP(=O)(Oc1ccccc1)Oc1ccccc1 | CI | 0 |
COC(=N)NP(=O)(Oc1ccccc1)Oc1ccccc1 | CI | 0 |
CC1=CC2OC3CC4OC(=O)C=CC=CC(C(C)O)OCCC(C)C(O)C(=O)OCC2(CC1)C4(C)C31CO1 | CI | 0 |
CC1=CC2OC3CC4OC(=O)C=CC=CC(C(C)O)OCC(O)C(C)CC(=O)OCC2(CC1O)C4(C)C31CO1 | CI | 0 |
CC1=CC2OC3CC4OC(=O)C=CC=CC(C(C)O)OCCC(C)C(O)C(=O)OCC2(CC1O)C4(C)C31CO1 | CI | 0 |
CC(=O)OC1(C)CC(=O)OCC23CCC(C)=CC2OC2CC(OC(=O)C=CC=CC(C(C)O)OCC1O)C3(C)C21CO1 | CI | 0 |
Cn1cccnc1=O | CI | 0 |
COc1ccn(CC(C)=O)c(=O)n1 | CI | 0 |
CN(C)C=Nc1ccn(CCO)c(=O)n1 | CI | 0 |
COc1nc(=O)n(C)cc1B(O)O | CI | 0 |
N=C(CSS(=O)(=O)O)NCCc1c[nH]c(=S)[nH]1 | CI | 0 |
N#Cc1[nH]c(=S)[nH]c1N | CI | 0 |
Cn1c(N)c(C(N)=O)[nH]c1=S | CI | 0 |
Cl.NNc1[nH]c(=S)[nH]c1C(N)=O | CI | 0 |
O=Cc1c[nH]c2nccnc12 | CI | 0 |
Cn1cc(C=O)c2nccnc21 | CI | 0 |
COC(=O)C=Cc1c[nH]c2nccnc12 | CI | 0 |
NC(=O)C=Cc1c[nH]c2nccnc12 | CI | 0 |
COc1ccc(-c2c(C)c(C)nc(O)c2C(=O)O)c(OCc2ccccc2)c1OC | CI | 0 |
COc1ccc(-c2c(C)c(C)nc(Cl)c2C#N)c(OCc2ccccc2)c1OC | CI | 0 |
C=Cc1c(C#N)nc(C)c(C)c1-c1ccc(OC)c(OC)c1OCc1ccccc1 | CI | 0 |
C=Cc1c(Cl)nc(C)c(C)c1-c1ccc(OC)c(OC)c1OCc1ccccc1 | CI | 0 |
CN(C)C=C1C(=O)NC(=O)NC1=O | CI | 0 |
CC(=O)NNC(=S)NC=C1C(=O)NC(=O)NC1=O | CI | 0 |
C=CCNC(=S)NC=C1C(=O)NC(=O)NC1=O | CI | 0 |
CC(=S)NC=C1C(=O)NC(=O)NC1=O | CI | 0 |
CC=C1CN2CCc3c([nH]c4ccccc34)C2CC1CC(=O)N(C)C | CI | 0 |
C=C1CN2CCc3c([nH]c4ccccc34)C2CC1CC(=O)N(C)C | CI | 0 |
CC=C1CN2CCc3c([nH]c4ccccc34)C2CC1C(=O)OC | CI | 0 |
CC=C1CN2CCc3c([nH]c4ccccc34)C2CC1CCO | CI | 0 |
COc1ccc(C(C(N)=O)N2CCCC2)cc1 | CI | 0 |
NC(=O)C(c1ccccc1)N1CCCC1 | CI | 0 |
CC(=O)C1CCN(Cc2ccccc2)C1 | CI | 0 |
C=CCCCC(C#N)(c1ccccc1)N1CCCC1 | CI | 0 |
CCCCCCCCCCCCCCCC(=O)OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O | CI | 0 |
CCCCCCCCCCCCCCC(F)C(=O)OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O | CI | 0 |
CC(=O)OC1C(CNC(=O)N(C)N=O)OC(OC2(CNC(=O)N(C)N=O)OC(CNC(=O)N(C)N=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
C=CCCC1(O)C(O)C(CO)OC(OC2(CO)OC(CO)C(O)C2O)C1O | CI | 0 |
COC(=O)c1cc(=O)nc2n1C1OC(CO)C(O)C1O2 | CI | 0 |
O=c1ccn2c(n1)OC1C(O)C(CO)OC12 | CI | 0 |
O=c1nc2n(cc1F)C1OC(CCl)C(O)C1O2 | CI | 0 |
Cc1cn2c(nc1=O)OC1C(O)C(CCl)OC12 | CI | 0 |
N#CC(C=Cc1ccccc1)Nc1ccccc1 | CI | 0 |
N#CC(C=Cc1ccccc1)Nc1ccccc1N | CI | 0 |
N#CC(C=Cc1ccccc1)Nc1ccccc1CO | CI | 0 |
N#CC(=Cc1ccccc1)C(NO)Nc1ccccc1 | CI | 0 |
COc1ccc(N=CC=Cc2ccccc2)cc1 | CI | 0 |
C(=Cc1ccccc1)C=Nc1ccccc1 | CI | 0 |
Nc1ccc([N+](=O)[O-])cc1N=CC=Cc1ccccc1 | CI | 0 |
CC(C=Cc1ccccc1)=Nc1ccccc1 | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1 | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(NC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)no1 | CI | 0 |
CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)(C(=O)OCC)C(F)(F)F | CI | 0 |
O=C1CN=C(c2ccccn2)c2cc(Cl)ccc2N1 | CI | 0 |
O=C(O)CN1C(=O)CN=C(c2ccccn2)c2cc(Cl)ccc21 | CI | 0 |
CCN(CC)CCN1C(=O)CN=C(c2ccccn2)c2cc(Cl)ccc21 | CI | 0 |
O=C1CN=C(c2ccccn2)c2cc(Cl)ccc2N1CCO | CI | 0 |
CCOC(=O)N1CCc2cc(OC)c(OC)c3c2c1cc1cc(OC)c(OC)cc13 | CI | 0 |
COC(=O)C=C(C(=O)OC)c1c2c3c(cc(OC)c(OC)c3c3ccccc13)CCN2C | CI | 0 |
COc1cc2cc3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C(=O)CCCC(=O)O | CI | 0 |
COc1cc2cc3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C(=O)CCC(=O)O | CI | 0 |
Nc1ccc(S(=O)(=O)S(=O)(=O)c2ccc(N)cc2)cc1 | CI | 0 |
O=S(=O)(c1ccccc1)S(=O)(=O)c1ccccc1 | CI | 0 |
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