smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1cccc(C(=O)CC(c2ccccc2)C(C)(C)[N+](=O)[O-])c1 | 0 |
CC(=O)c1c(C)[nH]n2ccc[n+]12 | 0 |
Cn1c(=O)c2nncnc2n(C)c1=O | 0 |
CC(C)=CC(=O)OC1C2C(C)=CC(O)C(O)C2(C)C2C3(O)OCC24C(CC(=O)OC14)C(C)C3O | 0 |
CC1C[N+]2(CNC(=O)C3=C(O)C(N(C)C)C4CC5C(=C(O)C4(O)C3=O)C(=O)c3c(O)cccc3C5(C)O)CC(C)O[B-]2(c2ccccc2)O1 | 0 |
CN(C)C1C(O)=C(C(=O)NC[N+]23CCO[B-]2(c2ccc(Cl)cc2)OCC3)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12 | 0 |
COc1ccccc1[B-]12OCC[N+]1(CNC(=O)C1=C(O)C(N(C)C)C3CC4C(=C(O)C3(O)C1=O)C(=O)c1c(O)cccc1C4(C)O)CCO2 | 0 |
COc1cccc([B-]23OCC[N+]2(CNC(=O)C2=C(O)C(N(C)C)C4CC5C(=C(O)C4(O)C2=O)C(=O)c2c(O)cccc2C5(C)O)CCO3)c1 | 0 |
COc1ccc([B-]23OCC[N+]2(CNC(=O)C2=C(O)C(N(C)C)C4CC5C(=C(O)C4(O)C2=O)C(=O)c2c(O)cccc2C5(C)O)CCO3)cc1 | 0 |
Cc1ccccc1[B-]12OCC[N+]1(CNC(=O)C1=C(O)C(N(C)C)C3CC4C(=C(O)C3(O)C1=O)C(=O)c1c(O)cccc1C4(C)O)CCO2 | 0 |
Cc1cccc([B-]23OCC[N+]2(CNC(=O)C2=C(O)C(N(C)C)C4CC5C(=C(O)C4(O)C2=O)C(=O)c2c(O)cccc2C5(C)O)CCO3)c1 | 0 |
Cc1ccc([B-]23OCC[N+]2(CNC(=O)C2=C(O)C(N(C)C)C4CC5C(=C(O)C4(O)C2=O)C(=O)c2c(O)cccc2C5(C)O)CCO3)cc1 | 0 |
CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccc(Cl)cc1Cl)CN2 | 0 |
O=c1ccc2c(O)c3ccoc3cc2o1 | 0 |
CCCCCCCCCC(=O)Oc1c2ccoc2cc2oc(=O)ccc12 | 0 |
CCN(CC)CCOc1c2ccoc2cc2oc(=O)ccc12 | 0 |
CCOC(=O)CSc1cc(C)c2c(N)c(C(=O)OCC)sc2n1 | 0 |
COc1cccc(OC)c1SSCCN | 0 |
CCCCCCCCCCNCCSSCc1ccc(OC)cc1 | 0 |
Cc1ccc(SSCCN)cc1 | 0 |
CN(C)C(=S)SSC(C)(C)C | 0 |
CCCCCCCCCCNCCSSCc1ccccc1 | 0 |
CCCCCCCCCCNCCSSc1ccccc1 | 0 |
NCCSSc1ccccc1C(=O)O | 0 |
Nc1ccccc1SSc1ccccc1C(=O)O | 1 |
CCSSc1ccccc1C(=O)O | 0 |
CC(=O)NCCSSCCSC(=S)N1CCCCC1 | 0 |
O=C(O)c1cccc(SS(=O)(=O)c2cccc(C(=O)O)c2)c1 | 1 |
NCCSSc1ccccc1[N+](=O)[O-] | 0 |
Cc1ccc(S(=O)(=O)SC(C)(C)C)cc1 | 0 |
CC(=O)NCCSSCCCCSSCCNC(C)=O | 0 |
NCCSSc1ccc([N+](=O)[O-])cc1 | 0 |
Cc1ccccc1SSCCN | 0 |
Cc1ccc(S(=O)(=O)NCCSSCCNS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
O=S(=O)(CCNCCCCC1CCCCC1)SCCNCCCCC1CCCCC1 | 0 |
NC(CSSc1ccccc1C(=O)O)C(=O)O | 0 |
CC(C)(C)SSCCN | 0 |
CCCCCCCCCCNCCSSCCNC(C)=O | 0 |
COC(=O)c1ccccc1SSCCN | 0 |
CC(=O)NCCSSSCCNC(C)=O | 0 |
CC(=O)NCCSSCCCCS(=O)O | 0 |
CNCCSS(=O)(=O)CCNC | 1 |
O=C(CN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)c1ccc(F)cc1 | 0 |
O=C(CN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)c1ccc(Cl)cc1 | 0 |
Nc1nc(-c2ccc(Cl)cc2)nc2sc3c(c12)CCCCC3 | 0 |
COc1cc([N+](=O)[O-])ccc1C(=O)Nc1c2ccccc2nc2ccccc12 | 0 |
COc1ccc(-c2c(N3CCOCC3)oc3cc(N4CCOCC4)c(O)cc23)cc1 | 0 |
COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N4CCOCC4)C3=O)N1CC1NC12 | 0 |
CCOC(=O)Cn1nc2oc(=O)c(CCN3CCN(c4ccccc4OC)CC3)c(C)c2c1C | 0 |
CN1C=CC(=C[N+](=O)[O-])N(C)C1=O | 0 |
CC1(C)SC(C)(C)N2C(=O)C3N(C(=O)C21)C(C)(C)SC3(C)C | 0 |
Cc1c2sc3ccccc3[nH]c2nc2[nH]c3ccccc3sc12 | 0 |
C#CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 | 0 |
O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2-c1cccnc1 | 0 |
O=C(O)CC1C(=O)OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C1C(O)C(=O)O4)C(OC(=O)c1cc(O)c(O)c(O)c1)O3 | 1 |
O=C1C=CC(=Nc2nc3c4ccccc4c4ccccc4c3[nH]2)c2ccccc21 | 0 |
Cn1c(-c2ccc(Br)cc2)cc2nc(S)nc(N)c2c1=O | 0 |
CCOC(=O)c1cc(-c2ccccc2)c(=O)c(OC)nc1-c1ccccc1 | 0 |
CCOC(=O)c1cc(-c2ccccc2)c(OC)c(=O)nc1-c1ccccc1 | 0 |
C1=C(c2ccccc2)N2CCCNC2(c2ccccc2)CS1 | 0 |
COc1onc(C)c1CC(=O)O | 0 |
Cc1ccc(NCCN(C)C)c2c(=O)c3cc(O)ccc3oc12 | 0 |
NP(N)(=O)NC(=O)c1ccc(F)cc1 | 0 |
O=C1c2ccccc2C(=O)N1N1CC1c1ccccc1 | 0 |
CC1=Nc2cc(=N)[nH]n2C(=O)C1 | 0 |
COC1CC2C=C(C)C=CC=CC(=O)NC(c3ccccc3)CC=CCCC(O)CC(=O)C2=C1O | 0 |
COC(=O)C=C1CC(C)C2=C(N1)SCC2=O | 0 |
COc1ccc2nc(CC(C)C)c3c(c2c1)-c1ccccc1C3=O | 0 |
CCCC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 | 0 |
O=C(CCCN1CCC(C(O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 | 0 |
N#CC1=CNc2ccccc2NC1=N | 0 |
Cc1ccc(C2=CSC3=NCCN23)cc1Cl | 0 |
CCOC(=O)C1=CNc2ccccc2NC1=N | 0 |
Cc1cc(C2=CSC3=NCCN23)ccc1Cl | 0 |
C#CCSc1nnnn1-c1ccc(Br)c(C)c1 | 0 |
COc1ccc(-c2cc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3n2)cc1 | 0 |
COc1ccc(C(=O)NC(=S)Nc2ccccc2)cc1 | 0 |
O=C1NC(O)c2cccc(Cl)c2O1 | 0 |
COc1cccc2c1OC(=O)NC2O | 0 |
COCc1ccc2c(c1)C(O)NC(=O)O2 | 0 |
O=C1NC(O)c2cccc([N+](=O)[O-])c2O1 | 0 |
CSc1nc2c(S)nc(S)nc2s1 | 0 |
C=CCNc1ncnc2sc(SC)nc12 | 0 |
Cc1ccc(S(=O)(=O)NC(=O)n2ccnc2C)cc1 | 0 |
Clc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1 | 0 |
O=C(Nc1ccc(Cl)cc1)Sc1nnc2c(n1)[nH]c1ccccc12 | 1 |
COC(=O)c1cc(=O)nc(NN=Cc2ccccc2O)s1 | 0 |
O=C1c2cccc(NCCCNCCO)c2C(=O)c2cccc(NCCCNCCO)c21 | 0 |
CCCS(=N)(=O)CCC(N)C(=O)O | 0 |
ClCCCN1CCN(CCCl)CC1 | 0 |
CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2 | 0 |
CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccccc1)CO2 | 0 |
CCN(CC)Cc1c(OC)ccc2[nH]c3c4ccc(Cl)cc4ncc3c12.CCN(CC)Cc1cc2[nH]c3c4ccc(Cl)cc4ncc3c2cc1OC | 0 |
CCN(CC)Cc1c(OC)ccc2[nH]c3c4ccc(Cl)cc4ncc3c12 | 0 |
NC(CSCCCS(=O)(=O)O)C(=O)O | 0 |
C=C(c1ccccc1)N1N=NC2CCOC21 | 0 |
COc1cc2c(cc1OC)C1C(=O)c3cc4c(cc3C1N(C)C2=O)OCO4 | 0 |
CS(=O)(=O)c1nc(=N)o[nH]1 | 0 |
Nc1cn2ncnc2c(=O)[nH]1 | 0 |
Nc1nc(O)c2[nH]ccc2n1 | 0 |
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