smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cn1c2ccccc2c2nnc(NN=Cc3ccncc3)nc21 | 0 |
COc1ccc(C=NNc2nnc3c4ccccc4n(C)c3n2)cc1 | 0 |
Cn1c2ccccc2c2nnc(NN=Cc3cccs3)nc21 | 0 |
C(=NNc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1 | 0 |
Clc1ccc(C=NNc2nnc3c(n2)[nH]c2ccccc23)cc1 | 0 |
COc1cc2c3c(c1OC)-c1[nH]c4ccccc4c1C1CCCN(CC2)C31 | 0 |
C[n+]1c(-c2ccc(C=NN3CCN(N=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)CC3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
COc1nc2nc(OC)nc3c(Br)cc(Br)c(n1)-n-2-3 | 0 |
CCCOc1nc2nc(OCCC)nc3c(Br)cc(Br)c(n1)-n-2-3 | 0 |
O=S(=O)(c1ccccc1)C1C(O)CC2OC21 | 0 |
CC(C)(C)c1noc2c1C(=O)c1ccccc1-2 | 0 |
CCC1(O)C(=O)Nc2ccccc2C1=O | 0 |
OCCN1CCN(CCCN2c3cc(Cl)ccc3Sc3ccsc32)CC1 | 0 |
COC1c2ccccc2CC(c2ccccc2)=NN1C(C)=O | 0 |
Cc1c(C)n2c(=O)n(-c3ccccc3)c(=O)n2c1=O | 0 |
Cc1nn2c(nnn2CCO)c1-c1ccccc1 | 0 |
CC(=O)OCC1OC(OC(C)=O)C(On2nnc3c(-c4ccccc4)c(C)nn32)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=S)N(c1ccccc1)c1ccccc1 | 0 |
CCC1(O)C(=O)c2ccccc2N(c2ccccc2)C1=O | 0 |
COc1ccc2c(=O)c(S)coc2c1 | 0 |
O=c1c(SSc2coc3ccccc3c2=O)coc2ccccc12 | 0 |
CC(C)N1C(=O)NC2C1NC(=O)N2C(C)C.CC(C)N1C(=O)NC2NC(=O)N(C(C)C)C21 | 0 |
COc1cc(C2c3cc4c(cc3OC3(N5CCCC5)CCCC23)OCO4)cc(OC)c1OC | 0 |
O=c1oc2c(-c3ccccc3)nnc(O)c2c2c1CCCC2 | 0 |
c1ccc2c(c1)NN1Nc3cccnc3N21 | 0 |
COC(=O)c1nc(S)nc(C(=O)OC)c1C(=O)C=Cc1ccccc1 | 0 |
COC(=O)C1=NC(=S)N=C(C(=O)OC)C12Cc1ccccc1C2=O | 0 |
COC(=O)c1nc(N)nc(C(=O)OC)c1C(=O)c1ccccc1 | 0 |
O=C1C(=Cc2ccccc2)CCCC12C(c1ccccc1)N2Cc1ccccc1 | 0 |
CCCCOc1cccc(C=NNC(=N)NO)c1.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=CC1CCCCC1 | 0 |
COc1cccc(C=NNC(=N)NO)c1.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1cccc([N+](=O)[O-])c1 | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1cc(Br)cc(Br)c1O | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1 | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1ccc(OCc2ccccc2)cc1 | 0 |
S=C1N(c2ccc(Br)cc2)C2=Nc3ccccc3NC(=C2N=Nc2ccccc2)N1c1ccc(Cl)cc1 | 0 |
S=C1N(c2ccc(Br)cc2)C2=Nc3ccccc3NC(=C2N=Nc2cc(Cl)ccc2Cl)N1c1ccc(Cl)cc1 | 0 |
S=C1N(c2ccc(Cl)cc2)C2=C(N=Nc3ccccc3)C(=Nc3ccccc3N2)N1c1ccccn1 | 0 |
S=C1N(c2ccc(Cl)cc2)C2=C(N=Nc3ccc(Br)cc3)C(=Nc3ccccc3N2)N1c1ccccn1 | 0 |
S=C1N(c2ccc(Cl)cc2)C2=C(N=Nc3cc(Cl)ccc3Cl)C(=Nc3ccccc3N2)N1c1ccccn1 | 0 |
S=C1N(c2ccc(Br)cc2)C2=Nc3ccccc3SC(=C2N=Nc2ccccc2)N1c1ccc(Cl)cc1 | 0 |
S=C1N(c2ccc(Br)cc2)C2=Nc3ccccc3SC(=C2N=Nc2ccccc2Cl)N1c1ccc(Cl)cc1 | 0 |
S=C1N(c2ccc(Br)cc2)C2=Nc3ccccc3SC(=C2N=Nc2ccc(Br)cc2)N1c1ccc(Cl)cc1 | 0 |
Cc1ccc(N=NC2=C3Sc4ccccc4N=C2N(c2ccc(Br)cc2)C(=S)N3c2ccc(Cl)cc2)cc1 | 0 |
S=C1N(c2ccc(Cl)cc2)C2=C(N=Nc3ccccc3)C(=Nc3ccccc3S2)N1c1ccccn1 | 0 |
S=C1N(c2ccc(Cl)cc2)C2=C(N=Nc3ccccc3Cl)C(=Nc3ccccc3S2)N1c1ccccn1 | 0 |
S=C1N(c2ccc(Cl)cc2)C2=C(N=Nc3cc(Cl)ccc3Cl)C(=Nc3ccccc3S2)N1c1ccccn1 | 0 |
COc1ccccc1N=NC1=C2NCCN=C1N(c1ccccn1)C(=S)N2c1ccc(Cl)cc1 | 0 |
S=C1N(c2ccc(Cl)cc2)C2=C(N=Nc3cc(Cl)ccc3Cl)C(=NCCN2)N1c1ccccn1 | 0 |
Cl[Pt-2]1(Cl)NC2CCCC2N1 | 0 |
COC(=O)c1nc(N)nc(C(=O)OC)c1C(=O)C=Cc1ccccc1 | 0 |
COC(=O)C1=NC(=N)N=C(C(=O)OC)C12C(=O)Cc1ccccc12 | 1 |
COC(=O)C=C(Sc1nc(Cl)c(Cl)nc1N)C(=O)OC.COC(=O)C=C1Sc2nc(Cl)c(Cl)nc2NC1=O | 0 |
CC(C)(C)c1onc2c1C(=O)c1ccccc1-2 | 0 |
Cn1c2ccccc2c2oc(-c3nnn[nH]3)cc(=O)c21 | 0 |
Cn1c2ccccc2c2oc(CO)cc(=O)c21 | 0 |
c1coc(-c2cc(-c3cc(-c4ccco4)on3)no2)c1 | 0 |
COc1ccc2c(c1)CCc1c(-c3noc4c3CCc3cc(OC)ccc3-4)noc1-2 | 0 |
c1ccc2c(c1)CCc1c(-c3noc4c3CCc3ccccc3-4)noc1-2 | 0 |
O=C1N=CC2(N=N2)C(=O)N1 | 0 |
CC1CN(CCO)CC(C)O1 | 0 |
COc1ccc(CCn2cnn3c(=O)c4ccccc4nc3c2=O)cc1OC | 0 |
N#Cc1n[nH]c2[nH]c(=S)sc(=N)c12 | 0 |
Brc1ccc2c(ccc3nc4nnnn4nc32)c1 | 0 |
COC(=O)C=Cc1cc(=O)n2c(nc3ccccc32)s1 | 0 |
COC(=O)C=c1sc2n(c1=O)CCCCN=2 | 0 |
O=c1cc(N2CCOCC2)n2ccccc2n1 | 0 |
Cn1ccc2c3c(ccc21)C(N1CCOCC1)=CS(=O)(=O)O3 | 0 |
CN(C)C1CS(=O)(=O)OC2=C1CCc1sccc12 | 0 |
COC(=O)C1NC(C)(C(=O)OC)C2C(=O)NC(=O)C12 | 0 |
Cc1cc2n(n1)C(C)(C)C(=O)Nc1ccc(Cl)cc1-2 | 0 |
OC1c2cccn2-c2ccccc2SC1c1ccccc1 | 0 |
CC(C)(C)C1=CP(=O)(c2ccccc2)C=C(C(C)(C)C)N1 | 0 |
CC1(C)OP(=O)(O)C=C1[Se]c1ccccc1 | 0 |
N=C1NC2CSC(CCCCC(=O)ON3C(=O)CCC3=O)C2N1 | 0 |
O=C(CSc1nnc(CSc2ccc(Cl)cc2)n1-c1ccccc1)NC(=O)Nc1ccccc1 | 0 |
O=NNc1ccc(SSc2ccc(NN=O)cc2)cc1 | 0 |
Sc1nc2c(c(-c3nc(S)nc4c3CCCCC4)n1)CCCCC2 | 1 |
O=C(Nc1cccc(F)c1)c1c(O)nc(S)nc1O | 0 |
CC1(CO)COC(=O)C(C)(C2(C)NC(C)(CO)COC2=O)N1 | 0 |
C=C(C)c1nc(Oc2ccccc2)nc(Oc2ccccc2)n1 | 0 |
C=CC(=O)NC(=N)NC#N | 0 |
C=C(C)C(=O)NC(=N)NC#N | 0 |
C=Cc1ccccc1.N=C(N)NC(=N)N | 0 |
CC1OC(OC23C(=O)CC(C)(O)CC2(O)C=CC2=C3C(=O)c3ccc(C4CC(OC5CCC(OC6CC(O)C(O)C(C)O6)C(C)O5)C(O)C(C)O4)c(O)c3C2=O)CCC1O | 0 |
Cc1cc(C(F)(F)F)nc2nc3ccccc3n12 | 0 |
O=[N+]([O-])c1ccc(C=CC=CC=CC=Cc2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1 | 0 |
CNc1ncn(-c2c(C)cccc2C)c(=O)n1 | 0 |
OCCC(N1CCOCC1)C(O)(c1ccccc1)c1ccccc1 | 0 |
Cc1ccc(-n2c(CSc3ccc(Cl)cc3)nnc2SCc2nc3ccccc3[nH]2)cc1 | 0 |
CCc1n[nH]c(CC)c1CCCCCCOc1ccc(OC)cc1Cl | 0 |
CC1S(=O)(=O)OCCOS1(=O)=O | 0 |
CC1S(=O)(=O)OCCCOS1(=O)=O | 0 |
O=S1(=O)CS(=O)(=O)OCCCCCO1 | 0 |
O=[N+]([O-])c1ccc2c(c1)N=C1OC(c3ccccc3)C(O)=C1N2 | 0 |
Cc1cc2c(cc1C)NC1=C(O)C(c3ccccc3C)OC1=N2 | 0 |
COc1ccccc1C1OC2=Nc3ccccc3NC2=C1O | 0 |
Cc1c(N=Nc2ccc([N+](=O)[O-])cc2)nc2scc(-c3ccccc3)n12 | 0 |
CC1=Nc2ncnn2C1=NNc1ccccc1 | 0 |
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