smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cl[Pt-4]1(Cl)(Cl)(Cl)NC2CCCCC2N1 | 0 |
OC1CSc2ccccc2-n2cccc21 | 0 |
O=C1CSc2ccccc2-n2cccc21 | 0 |
NC(=O)C1=Cc2cccn2-c2ccccc2S1 | 0 |
O=c1oc2ccccc2c2c1SC(c1ccncc1)C2 | 0 |
CN1C2C=CC1c1c(C3=NC(C)(C)CO3)cccc12 | 0 |
COc1ccc2c(c1)CCC1=C2CC(=O)N2CCCCN12 | 0 |
CN(C)CN1C(=O)SC(=C2C(=O)N(CN(C)C)c3ccccc32)C1=O | 0 |
CC(=O)OCCN1CCOC(O)(c2cccc(C(F)(F)F)c2)C1 | 0 |
O=C1NC2(CN3CCC2CC3)C(=O)N1CN(Cc1ccccc1)c1ccccc1 | 0 |
O=c1c2ccccc2c2nccn2c2ccccc12 | 1 |
CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1cccc2cccnc12 | 0 |
O=C1CN2C(=O)Nc3ccccc3C2=N1 | 0 |
O=c1n(-c2ccccc2)c2nc3ccccc3nc2n1-c1ccc(Cl)c(Cl)c1 | 0 |
O=C1c2cccc(NCCNCCO)c2C(=O)c2cccc(NCCNCCO)c21 | 0 |
CN1CCC(c2ccccc2)C(O)C1 | 0 |
CCOC(=O)C(CCCCn1cnc2ncnc(Cl)c21)(NC(C)=O)C(=O)OCC | 0 |
c1cc(-c2ncc3ccncc3n2)ccn1 | 0 |
COc1ccc2c(c1)CCC1C=NOC21 | 0 |
c1ccc(C[N+]23CCC(CC2)C3c2ccccc2)cc1 | 0 |
C=Cc1cc[n+]([Cu-2](Cl)Cl)cc1 | 0 |
COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N(C)c4ccc(O)cc4)C3=O)N1CC1NC12 | 0 |
O=C1NC2CC1C(O)C2O | 0 |
Clc1nc(Cl)nc(Nc2ncccn2)n1 | 0 |
C[n+]1c(-c2ccc(C=NNC(=O)NN=Cc3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)O)cc1 | 1 |
C[n+]1c(-c2ccc(C=NNC(=O)C(=O)NN=Cc3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21 | 1 |
CCC1SC2=NCCN2C1(O)c1ccc(Cl)cc1 | 0 |
O=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)O)cc5)n4)ccc3S(=O)(=O)O)c(O)c12)c1ccccc1.[NaH] | 0 |
Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O | 0 |
COc1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1OC | 0 |
CCC(C=CC1OC(=O)C=CC1C)=CC(C)CC=CC(C)=CC(C)C(=O)C(C)C(O)C(C)CC(C)=CC(=O)O | 0 |
CCC(C=CC1OC(=O)C=CC1C)=CC(C)CC=CC(C)=CC(CO)C(=O)C(C)C(O)C(C)CC(C)=CC(=O)O | 0 |
CCOC(=O)C(C)(C)Oc1ccc(N=[N+]=[N-])cc1 | 0 |
CC1=CC(O)(c2ccccn2)P(=O)(c2ccccc2)C=C1C | 0 |
CC1=[N+]2[N-]C(N3CC4CCC(CC4)C3)=[S+][Pt-4]2(Cl)(Cl)(Cl)[n+]2ccccc21 | 0 |
C=CCC12CC(O)C(O)CC1(OC)OC(c1cc(OC)c(OC)c(OC)c1)C2C | 0 |
C=CCC12CC(OC)C(O)CC1(O)OC(c1cc(OC)c(OC)c(OC)c1)C2C | 0 |
C=CCC1(C(C)C(O)c2cc(OC)c(OC)c(OC)c2)CC(O)C=CC12OCCO2 | 0 |
C=CCC12CC(O)C(O)CC1(O)OC(c1cc(OC)c(OC)c(OC)c1)C2C | 0 |
O=C1CC2(CC=CCC23OCCO3)CC(CI)O1 | 0 |
COc1ccc(NC(=O)N=C2CN(C(=O)c3c(F)cccc3F)C(=O)N2c2ccc(OC)cc2)cc1 | 0 |
Oc1ccnc(Nc2cccnc2S)n1 | 0 |
c1ccc2c(c1)[nH]c1c(N3CCOCC3)nnc(N3CCOCC3)c12 | 0 |
c1ccc2c(c1)[nH]c1c2nc2sccn21 | 0 |
COc1ccc(C(C)(C)c2cc3c(cc2OC)OCO3)cc1 | 0 |
N#C[c-]1c(=O)n(O)c2ccccc2[n+]1=O | 0 |
c1ccc2c(c1)[nH]c1c2c(N2CCOCC2)nn2cnnc12 | 0 |
CCN(CC)CC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | 0 |
NCCN(CCCl)CCCl | 0 |
CC(=O)c1c(C)n(C)c2c1nnc1ccccc12 | 0 |
C[n+]1c(-c2ccc(C=NNC(=S)NN=Cc3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)O)cc1 | 1 |
CC1(C)COC(c2cccc3c2C2C=CC3O2)=N1 | 0 |
COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N4CCCC4)C3=O)N1CC1NC12 | 0 |
COc1ccc2nccc(NCCCN3CCN(CCCNc4ccnc5ccc(OC)cc45)CC3)c2c1 | 0 |
O=C(O)O.O=C1C=C(N2CCN(CCO)CC2)C(=O)c2c(N3CCN(CCO)CC3)cc(N3CCN(CCO)CC3)nc21 | 0 |
c1ccc(-c2nnc3sc4ccccc4n23)cc1 | 0 |
O=C1CC2C3C1N(c1ccc(Cl)cc1)C1(Nc4ccc(Cl)cc4)C(=O)CC(C31)N2c1ccc(Cl)cc1 | 0 |
Nc1ccc(S(=O)(=O)NCCSSCCNS(=O)(=O)c2ccc(N)cc2)cc1 | 0 |
Nc1nc(O)c2nc(CO)ccc2n1 | 0 |
O=C1CC2C(C1Nc1ccccc1)C1C(=Nc3ccccc3)C(Nc3ccccc3)=CC1N2c1ccccc1 | 0 |
CCN(CC)C(=Nc1ccc(Cl)c(Cl)c1)SC(NC=O)=C(Cl)Cl | 0 |
CSc1c(N(C)C)c(=O)c1=S | 0 |
CCC(=O)N=c1sc(SCc2ccccc2)nn1C(=O)SC.CSC(=O)N=c1sc(SCc2ccccc2)nn1C(=O)SC | 0 |
Cc1cc(C)c2c(c1N)C(=O)CCO2 | 0 |
CC(C)=CCCC(C)C1=C(O)C(=O)C(C)=CC1=O | 0 |
Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1 | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC(=O)c1ccccc1)CC2 | 0 |
COc1ccccc1OCC(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)OC(N)=O | 0 |
CNC(=O)OCc1c(COC(=O)NC)c2n(c1C)-c1ccc(OC)cc1CCC2 | 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc4c3c(nn4CCCN(C)C)c2c1.CS(=O)(=O)O | 0 |
O=C(Nc1ccccc1)c1c(O)nc(O)nc1O | 0 |
Cc1c(O)c(O)c(C)c(CCN)c1O | 0 |
CS(=O)CCN=Cc1ccc(N=Nc2ccc(O)cc2)cc1 | 0 |
CC(=O)Nc1cnc2c(nc3cc(C)ccn32)c1C | 0 |
CC(=O)N(C(C)=O)c1cnc2c(nc3cc(C)ccn32)c1C | 0 |
COc1ccccc1N=NC1=C2Nc3ccccc3N=C1N(c1ccc(Cl)cc1)C(=S)N2c1ccccc1C | 0 |
Cc1ccccc1N1C(=S)N(c2ccc(Cl)cc2)C2=Nc3ccccc3NC1=C2N=Nc1cc(Cl)ccc1Cl | 0 |
Cc1ccc(N2C(=S)N(c3ccccc3C)C3=C(N=Nc4ccc(Cl)cc4)C2=Nc2ccccc2N3)cc1 | 0 |
Cc1ccc(N2C(=S)N(c3ccccc3C)C3=C(N=Nc4ccccc4)C2=Nc2ccccc2N3)cc1 | 0 |
Cc1ccc(N=NC2=C3Nc4ccccc4N=C2N(c2ccc(C)cc2)C(=S)N3c2ccccc2C)cc1 | 0 |
COc1ccccc1N=NC1=C2Nc3ccccc3N=C1N(c1ccccc1OC)C(=S)N2c1ccccc1C | 0 |
COc1ccccc1N1C(=S)N(c2ccccc2C)C2=C(N=Nc3ccccn3)C1=Nc1ccccc1N2 | 0 |
COc1ccccc1N=NC1=C2Nc3ccccc3N=C1N(c1ccccn1)C(=S)N2c1ccccc1C | 0 |
Cc1ccccc1N1C(=S)N(c2ccccn2)C2=Nc3ccccc3NC1=C2N=Nc1ccccn1 | 0 |
Cc1ccc(N=NC2=C3Nc4ccccc4N=C2N(c2ccccn2)C(=S)N3c2ccccc2C)cc1 | 0 |
COC(=O)C1(C(=O)OC)CCCC2=NOC3CCC1C23 | 0 |
CC(=O)O.Nc1nc(O)nc2nc3c(nc12)-c1cccc2cccc-3c12.O=S(=O)(O)O | 0 |
Cc1nnc2c3nccnc3c(Cl)nn12 | 0 |
Cc1nnc2c3nccnc3c(=N)[nH]n12 | 0 |
COC1=CC=C2Nc3nc(N)nc(O)c3SC2N1 | 0 |
c1ccc(OCc2nn3c(-c4ccccc4)nnc3s2)cc1 | 0 |
Cc1csc2nc(-c3cccs3)nn12 | 0 |
Clc1ccc(-c2csc3nc(-c4cccs4)nn23)cc1 | 0 |
Cc1nnc2c([N+](=O)[O-])c(N)c(Cl)nn12 | 0 |
Cc1cn2c(n1)Nc1sc3c(c1C2)CCCC3 | 0 |
c1cc(SSc2ccncc2)ccn1 | 0 |
Cc1c(O)c2ccccc2c2c1sc(NCCCN(CCO)CCO)[n+]2C | 0 |
C=CCNc1nc2c(s1)c(C)c(O)c1ccccc12 | 0 |
Cc1c(O)c2ccccc2c2c1sc(NCCO)[n+]2C | 0 |
COc1ccc(Nc2nc3c(s2)c(C)c(O)c2ccccc23)cc1 | 1 |
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