smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1ccc2cccc3c2c1CC1(C3=O)S(=O)(=O)OCCOS1(=O)=O | 0 |
O=C(SC1=NCCN1)c1cccc2ccccc12 | 0 |
O=S(=O)(SC1=NCCN1)c1ccc2ccccc2c1 | 1 |
O=S(=O)(SC1=NCCN1)c1cccc2ccccc12 | 1 |
CS(=O)(=O)OC1C(O)c2ccccc2C1N=[N+]=[N-] | 0 |
CC1(O)C2OC2C2(CCCO2)C2OC21 | 0 |
BrC1C2(SCCS2)C2CC(c3ccccc32)C12SCCS2 | 0 |
BrC1=C(Br)C2(SCCS2)C2CC1c1ccccc12 | 0 |
O=C1SS(=O)c2ccccc21 | 0 |
O=c1oc2cc(O)ccc2c(O)c1C(c1ccc2ccccc2c1)c1c(O)c2ccc(O)cc2oc1=O | 0 |
O=C(CCc1cc(O)cc(O)c1)NCCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 | 0 |
O=c1oc2cc(O)ccc2c(O)c1C(c1cccnc1)c1c(O)c2ccc(O)cc2oc1=O | 0 |
O=c1oc2cc(O)ccc2c(O)c1C(c1ccccn1)c1c(O)c2ccc(O)cc2oc1=O | 0 |
O=c1oc2cc(O)ccc2c(O)c1C(c1ccccc1F)c1c(O)c2ccc(O)cc2oc1=O | 0 |
O=C(CCc1ccc(O)c(O)c1)NCCc1cc(O)cc(O)c1 | 0 |
COc1nc(O)c2c(n1)NC(c1ccccc1)CC(c1ccccc1)=N2 | 0 |
CSc1nc(O)c2c(n1)NC(c1ccccc1)CC(c1ccccc1)=N2 | 0 |
COc1nc(O)c2c(n1)NC(c1ccccc1)CC(c1ccc(Cl)cc1)=N2 | 0 |
COc1nc2c(c(=O)n1C)N=C(c1ccc(Cl)cc1)CC(c1ccccc1)N2 | 0 |
CSc1nc(O)c2c(n1)NC(c1ccccc1)CC(c1ccc(Cl)cc1)=N2 | 0 |
CSc1nc2c(c(=O)n1C)N=C(c1ccc(Cl)cc1)CC(c1ccccc1)N2 | 0 |
COc1ccc(C2=Nc3c(O)nc(OC)nc3NC(c3ccccc3)C2)cc1 | 0 |
COc1ccc(C2=Nc3c(O)nc(SC)nc3NC(c3ccccc3)C2)cc1 | 0 |
COc1nc(O)c2c(n1)NC(c1ccccc1)CC(c1ccc([N+](=O)[O-])cc1)=N2 | 0 |
CSc1nc2c(c(=O)n1C)N=C(c1ccc([N+](=O)[O-])cc1)CC(c1ccccc1)N2 | 0 |
CSc1nc(O)c2c(n1)NC(c1ccccc1)CC(c1ccc([N+](=O)[O-])cc1)=N2 | 0 |
COc1nc2c(c(=O)n1C)N=C(c1ccccc1)C(C(CC(=O)c1ccccc1)c1ccccc1)C(c1ccccc1)N2 | 0 |
CSc1nc2c(c(=O)n1C)N=C(c1ccccc1)C(C(CC(=O)c1ccccc1)c1ccccc1)C(c1ccccc1)N2 | 0 |
COc1ccc(C(=O)CC(c2ccccc2)C2C(c3ccc(OC)cc3)=Nc3c(nc(SC)n(C)c3=O)NC2c2ccccc2)cc1 | 0 |
CNC(=O)c1nnn(C2CCCCC2)c1S | 0 |
NC(=O)c1nnsc1NN=Cc1ccc([N+](=O)[O-])cc1 | 0 |
COc1ccc(-n2nnc(C(N)=O)c2O)cc1.[NaH] | 0 |
Cc1csc(NNC(=O)Nc2ccccc2)n1 | 0 |
O=C(NNc1nc(-c2ccccc2)cs1)C(F)(F)F | 0 |
O=C(Nc1cccc([N+](=O)[O-])c1)c1nnn(-c2cccc([N+](=O)[O-])c2)c1O.[NaH] | 0 |
COC(=O)C=C1SC([C-](C(=O)OC)[n+]2ccc3ccccc3c2)=NC1=O | 0 |
NNC(=O)c1c(SCc2ccccc2)nc2c3ccccc3ccn12 | 0 |
CCOC(=O)c1c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc2c3ccccc3ccn12 | 0 |
CSc1nc2c3ccccc3ccn2c1C(=O)NN=Cc1ccccc1 | 0 |
CCOC(=O)c1c(SCc2ccccc2)nc2c3ccccc3ccn12 | 0 |
O=C(O)c1nn[nH]c1S | 0 |
NC(=O)c1nnsc1NN=O | 0 |
NC(=O)c1nnsc1NC=O | 0 |
CNC(=O)c1nn[nH]c1O.[NaH] | 0 |
CN(C)C(=O)c1nnsc1NN=O | 0 |
Cc1csc(NNC(N)=O)n1 | 0 |
CCOC(=O)c1nnsc1NN | 0 |
NNC(=O)c1nn[nH]c1SSc1[nH]nnc1C(=O)NN | 0 |
CNC(=O)c1nn[nH]c1Sc1c([N+](=O)[O-])ncn1C | 0 |
O=C(NC1CCCCC1)c1nn[nH]c1Cl | 0 |
Cn1c(=O)c2nc(N=NNc3nncs3)[nH]c2n(C)c1=O | 0 |
Cc1cnc2c(c1C)C(=O)c1ccccc1C2=O | 0 |
CCC(C)C(=O)c1c(O)c(CC2OC2(C)C)c(O)c2c(C(O)CC)cc(=O)oc12 | 0 |
CCC(C)C(=O)c1c(O)c(CC=C(C)C)c2c3c(cc(=O)oc13)C(CC)O2 | 0 |
CCC1Oc2c(CC=C(C)C)c(O)c(C(O)C(C)CC)c3oc(=O)cc1c23 | 0 |
CCC1Oc2c(CC=C(C)C)c(OC(C)=O)c(C(OC(C)=O)C(C)CC)c3oc(=O)cc1c23 | 0 |
Oc1ccc2c(c1)-c1c(c3cc(O)ccc3n1CCN1CCOCC1)CC2 | 0 |
O=S(=O)(Nc1nnc2c3ccccc3cnn12)c1ccc(Cl)cc1S | 1 |
O=S(=O)(Nc1nnc2c3ccccc3cnn12)c1ccc(F)cc1S | 1 |
Cc1cc(S(=O)(=O)Nc2nnc3c4ccccc4ccn23)c(S)cc1Cl | 1 |
O=S(=O)(Nc1nnc2c3ccccc3ccn12)c1ccc(F)cc1S | 1 |
Cc1cc(S(=O)(=O)Nc2nnc3ccc4ccccc4n23)c(S)cc1Cl | 0 |
O=S(=O)(Nc1nnc2ccc3ccccc3n12)c1ccc(Cl)cc1S | 0 |
O=S(=O)(Nc1nnc2ccc3ccccc3n12)c1ccc(F)cc1S | 0 |
Cc1cc(S(=O)(=O)Nc2nnc3c4c(C)csc4ncn23)c(S)cc1Cl | 0 |
Cc1cc(S(=O)(=O)Nc2nnc3c4scc(C)c4ncn23)c(S)cc1Cl | 1 |
Cc1cc(S(=O)(=O)Nc2nc(=N)nc3[nH]c4ccccc4n23)c(S)cc1Cl | 1 |
Cc1cc2[nH]c3nc(=N)nc(NS(=O)(=O)c4cc(C)c(Cl)cc4S)n3c2cc1C | 1 |
COc1ccc2c(c1)CCN1CCCc3ccccc3C21.Cl | 0 |
COc1ccc2c(c1)C1c3ccccc3CCN1CCC2 | 0 |
COc1ccc2c(c1)CCN1CCCc3ccc(OC)cc3C21 | 0 |
COc1ccc2c(c1)CCN1CCc3cc(OC)c(OC)cc3CC21 | 0 |
COc1cc2c(cc1OC)CC1c3cc(OC)c(OC)cc3CCN1CC2 | 0 |
COc1ccc(CCNC(=O)CCc2ccccc2CO)cc1OC | 0 |
O=C(CCc1ccccc1CO)NCCc1ccccc1 | 0 |
COc1ccc(CCNC(=O)Cc2ccccc2CCO)cc1OC | 0 |
COc1cccc(CCNC(=O)Cc2ccccc2CCO)c1 | 0 |
O=C(Cc1ccccc1CCO)NCCc1ccccc1 | 0 |
COc1cc2c(cc1OC)C(Cc1ccccc1CCCl)=NCC2.Cl | 0 |
COc1ccc2c(c1)CCN=C2Cc1ccccc1CCCl.Cl | 0 |
Cl.ClCCc1ccccc1CC1=NCCc2ccccc21 | 0 |
COc1ccc(CCCNC(=O)c2cc(OC)c(OC)cc2CCO)cc1OC | 0 |
COc1ccc(CCCCl)c(C2=NCCc3cc(OC)c(OC)cc32)c1.Cl | 0 |
COc1ccc(CCCCl)c(C2=NCCc3ccccc32)c1.Cl | 0 |
COc1cc2c(cc1OC)C(c1ccccc1CCCCl)=NCC2.Cl | 0 |
COc1ccc2c(c1)CCN=C2c1ccccc1CCCCl.Cl | 0 |
Cl.ClCCCc1ccccc1C1=NCCc2ccccc21 | 0 |
COc1ccc2c(c1)C(=O)OCCC2 | 0 |
COc1ccc(CCNC(=O)CCCCCO)cc1OC | 0 |
COc1ccc(CCNC(=O)C2CCCCC2CCO)cc1OC | 0 |
O=C(NCCc1ccccc1)C1CCCCC1CCO | 0 |
COc1ccc(CCNC(=O)Cc2cc(OC)c(OC)cc2CO)cc1OC | 0 |
COc1ccc(CCNC(=O)Cc2ccccc2CO)cc1OC | 0 |
COc1ccc(CCN=C2OCc3ccccc32)cc1OC.Cl | 0 |
COc1ccc(CCCNC(=O)Cc2cc(OC)c(OC)cc2CO)cc1OC | 0 |
COc1cccc(CCCNC(=O)Cc2cc(OC)c(OC)cc2CO)c1 | 0 |
COc1cc(CO)c(CC(=O)NCCCc2ccccc2)cc1OC | 0 |
COc1ccc(CCCNC(=O)Cc2ccccc2CO)cc1OC | 0 |
COc1cccc(CCCNC(=O)Cc2ccccc2CO)c1 | 0 |
COc1ccc(CC2Cc3ccccc3CC(=O)N2)cc1OC | 0 |
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