smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCN1CCC(O)(c2ccc(Oc3ccc(C)cc3)cc2)C(C(=O)c2ccc(Oc3ccc(C)cc3)cc2)C1.Cl | 0 |
CN(C)Cc1cc(C(=O)C=Cc2c(F)cccc2Cl)cc(CN(C)C)c1O.Cl | 0 |
O=C1C(=Cc2ccc(O)c(CN3CCCCC3)c2)CCCC1=Cc1ccc(O)c(CN2CCCCC2)c1 | 0 |
CN(C)Cc1cc(C=C2CCCC(=Cc3ccc(O)c(CN(C)C)c3)C2=O)ccc1O | 0 |
O=C1C(=Cc2ccc(O)cc2)CCCC1=Cc1ccc(Cl)c(Cl)c1 | 0 |
CC12CCC(CC1=O)C2(C)CCC(N)=O | 0 |
COC1OC2COC(C)(C)OC2C2OC(C)(C)OC12 | 0 |
CC1(C)OC(=O)C2(O1)C(=O)C1CCCCC12 | 0 |
CC(C)c1cc(C(C)C)c(S(=O)(=O)NN=C2CC3CCC2(C)C3(C)C)c(C(C)C)c1 | 0 |
CC(C)(CC#N)c1cc(CC(C)(C)c2cc(CC(C)(C)c3cc(C(C)(C)C4(C)OCCO4)no3)no2)no1 | 0 |
CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CNNc1c(OCc2ccccc2)c(=O)c1=O | 0 |
COc1cc(C(c2ccc3c(c2)OCO3)C2SCCCS2)cc(OC)c1OC | 0 |
O=[N+]([O-])c1ccc(NN=C2CC3=C2CCCCCCCCCC3)c([N+](=O)[O-])c1 | 0 |
O=C1NC(C(=O)O)C(c2ccc(OCc3ccccc3)cc2)O1 | 0 |
COC(=O)CCC1(C)C2CCC1(C)C(=NO)C2 | 0 |
COC(=O)CCC1(C)C2CCC1C(=NO)C2 | 0 |
O=C(NC(=O)c1ccccc1)OC(c1ccccc1)C1CO1 | 0 |
CCOC(=O)CNc1c(OCc2ccccc2)c(=O)c1=O | 0 |
CCOC(=O)NCC(=O)NCC(=O)NCC(N)=O.Cl | 0 |
CN1CCCN(C)CCCN(C)CCCN(C)CCC1 | 0 |
CCOC(=O)NC(=S)NC(C)c1ccccc1 | 0 |
O=C(NCCCNCCCCNCCCNC(=O)C(F)(F)F)C(F)(F)F.O=C(O)C(F)(F)F | 0 |
O=C(NCCNCCNC(=O)C(F)(F)F)C(F)(F)F.O=C(O)C(F)(F)F | 0 |
O=C1CCOc2cc(ccc2O)CCN1 | 0 |
COC(=O)C1Cc2ccc(OC)c(c2)OCCC(=O)N1 | 0 |
O=C(NN=Cc1ccc(Br)cc1)NN=Cc1ccc(Br)cc1 | 0 |
COC(=O)c1c2n(c3ccccc13)CC1OC(C)(C)OC21 | 0 |
CC1CCC(C(C)C)C(OC(=O)c2c3n(c4ccccc24)CC2OC(C)(C)OC32)C1 | 0 |
O=C1CC(c2ccccc2)OC(c2ccccc2)C1 | 0 |
OC1C=C2CCN3Cc4cc5c(cc4C(C1O)C23)OCO5 | 0 |
CCCCOC(=O)c1cc(C(=CCCC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(O)c(C(=O)OCCCC)c2)cc(Cl)c1O | 0 |
CCCOC(=O)c1cc(C(=CCCC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(O)c(C(=O)OCCC)c2)cc(Cl)c1O | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(O)c(C(=O)OC(C)C)c5)c5cc(Cl)c(O)c(C(=O)OC(C)C)c5)CCC4(C)C3CCC12C | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(O)c(C(=O)OC(C)(C)C)c5)c5cc(Cl)c(O)c(C(=O)OC(C)(C)C)c5)CCC4(C)C3CCC12C | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.OCCN1CCCC1 | 0 |
CSc1nc(=O)cnn1C | 0 |
COc1ccc2c(c1)CCC1C2CCC2(C)C(=NOCCN3CCCCC3)CCC12.Cl | 0 |
CC(C)(C)OC(=O)NC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O | 0 |
CC1SC(c2c(F)cccc2Cl)n2c1nc1ccccc12 | 1 |
Fc1cccc(Cl)c1C1SCc2nc3cc4ccccc4cc3n21 | 0 |
Fc1cccc(C2SCc3nc4cc5ccccc5cc4n32)c1 | 0 |
c1ccc(C2SCc3nc4cc5ccccc5cc4n32)cc1 | 0 |
CC(=O)O.Cc1ccc(C2=Nc3c(N)nc(N)nc3NC(c3ccccc3)C2)cc1 | 0 |
Nc1ncnc2c1N=C(c1ccccc1)CC(c1ccccc1)N2 | 0 |
Cc1ccc(C2=Nc3c(N)nc(N)nc3NC(c3ccccc3)C2)cc1 | 0 |
N#Cc1nc(COCc2ccccc2)oc1N | 0 |
CC=CC=Cc1nc(C#N)c(N)o1 | 0 |
N#Cc1nc(C2CC2)oc1N | 0 |
Cc1cc2c(c(C(=O)NCCC(=O)O)c1)Oc1c(cc(C)cc1C(=O)NCCC(=O)O)S2 | 0 |
COC(=O)CNC(=O)c1cc(C)cc2c1Oc1c(cc(C)cc1C(=O)NCC(=O)OC)S2 | 0 |
Cc1cc2c(c(C(=O)NCC(=O)O)c1)Oc1c(cc(C)cc1C(=O)NCC(=O)O)S2 | 0 |
CC(NC(=O)CNC(=O)CCCCCC(=O)NCC(=O)NC(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | 0 |
Cc1cc2c(c(C(=O)NCC(=O)NC(C)C(=O)OCc3ccccc3)c1)Oc1c(cc(C)cc1C(=O)NCC(=O)NC(C)C(=O)OCc1ccccc1)S2 | 0 |
Cc1cc2c(c(C(=O)NCCC(=O)NC(C)C(=O)OCc3ccccc3)c1)Oc1c(cc(C)cc1C(=O)NCCC(=O)NC(C)C(=O)OCc1ccccc1)S2 | 0 |
Cc1ccsc1C=NNC1=NCCN1 | 0 |
Cc1ccsc1C=NNc1ccccn1 | 0 |
Cc1ccsc1C=NNc1ncccn1 | 0 |
Cc1ccsc1C=NNc1cnccn1 | 0 |
Cc1ccsc1C=NNc1nc2ccccc2s1 | 0 |
Cc1ccsc1C=NNc1nncc2ccccc12 | 0 |
Cc1ccsc1C=NNc1ccc2ccccc2n1 | 0 |
Cc1ccsc1C=NNc1cc(C)c2ccccc2n1 | 0 |
Cc1ccc2nc(NN=Cc3sccc3C)cc(C)c2c1 | 0 |
Cc1ccsc1C=NNc1cc(C)c2cccc(C)c2n1 | 0 |
COc1ccc2nc(NN=Cc3sccc3C)cc(C)c2c1 | 0 |
COc1ccc2c(C)cc(NN=Cc3sccc3C)nc2c1 | 0 |
Cc1ccc(C=NNC2=NCCN2)s1 | 0 |
Cc1ccc(C=NNc2ccccn2)s1 | 0 |
Cc1ccc(C=NNc2ncccn2)s1 | 0 |
Cc1ccc(C=NNc2cnccn2)s1 | 0 |
Cc1ccc(C=NNc2nc3ccccc3s2)s1 | 0 |
Cc1ccc(C=NNc2nncc3ccccc23)s1 | 0 |
Cc1ccc(C=NNc2ccc3ccccc3n2)s1 | 0 |
Cc1ccc(C=NNc2cc(C)c3ccccc3n2)s1 | 0 |
Cc1ccc2nc(NN=Cc3ccc(C)s3)cc(C)c2c1 | 0 |
Cc1ccc(C=NNc2cc(C)c3cccc(C)c3n2)s1 | 0 |
COc1ccc2nc(NN=Cc3ccc(C)s3)cc(C)c2c1 | 0 |
COc1ccc2c(C)cc(NN=Cc3ccc(C)s3)nc2c1 | 0 |
C1C[N+]23CCC[N+]4(C1)CC[S-]1[Fe+2]24([SH+]CC3)[S-]2CC[N+]34CCC[N+]5(CCC3)CC[SH+][Fe+2]1254 | 0 |
CC1(C)C[N+]23CCC[N+]4(CCC2)CC(C)(C)[SH+][Ni-2]34[SH+]1 | 0 |
c1ccc([PH]2(c3ccccc3)CC[SH+][Ni-2]23[SH+]CC[PH]3(c2ccccc2)c2ccccc2)cc1 | 0 |
C1C[N+]23CCC[N+]4(C1)CC[SH+][Pd-2]24[SH+]CC3 | 0 |
SCCN1CCCN(CCS)CCC1 | 0 |
C1C[N+]23CCC[N+]4(C1)CC[SH+][Ni-2]24[SH+]CC3 | 0 |
O=C(O)c1nn[nH]c1Cl | 0 |
NNC(=O)c1nnn(N)c1S | 0 |
CCOC(=O)c1nnsc1NC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)Nc2snnc2C(=O)OCC)c(=O)n(CCCCCCNC(=O)Nc2snnc2C(=O)OCC)c1=O | 0 |
CNC(=S)c1nnsc1N | 0 |
CN(N)N=Nc1[nH]cnc1[N+](=O)[O-] | 0 |
Cl.NNc1[nH]c(=S)[nH]c1C(N)=O | 0 |
N#CSc1[nH]cnc1C(N)=O | 0 |
NC(=O)NNC(=O)c1nc[nH]c1[N+](=O)[O-] | 0 |
CCOC(=O)Nc1nn[nH]c1Cl | 0 |
CSc1[nH]cnc1C(N)=S | 0 |
CC(C)=NNc1snnc1C(N)=O | 0 |
NC(=O)c1nc[nH]c1N=NSCC(N)C(=O)O | 0 |
CCOC(=O)c1nc[nH]c1N=NN(C)N | 0 |
Cn1c(=O)c2[nH]c(N=O)nc2n(C)c1=O | 0 |
CNC(=S)C(=NNc1[nH]cnc1C(N)=O)C(N)=S | 0 |
CN(N)N=Nc1[nH]cnc1C(N)=O | 0 |
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