smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=CC(O)C(O)C(O)C1CNC(=S)O1 | 0 |
O=c1oc2ncccc2n1Cc1ccc([N+](=O)[O-])cc1 | 0 |
N#Cc1c(N)nc([Se]CC(=O)c2ccc(Cl)cc2)c(C#N)c1-c1ccco1 | 0 |
CC1(C)CC(=O)C2=C(C1)OC(N)=C(c1nc(-c3ccccc3)cs1)C2c1ccc(Br)cc1 | 0 |
NC(=S)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Br)cc1 | 0 |
NC1=C(c2nc(-c3ccccc3)cs2)C(c2ccc(Br)cc2)c2c(c3ccccc3oc2=O)O1 | 0 |
NC1=C(c2nc(-c3ccccc3)cs2)C(c2ccco2)c2c(c3ccccc3oc2=O)O1 | 0 |
NC1=C(c2nc(-c3cc4ccccc4oc3=O)cs2)C(c2ccco2)c2c(c3ccccc3oc2=O)O1 | 0 |
CC1(C)CC(=O)c2c(nc(S)c(C#N)c2-c2ccc(Br)cc2)C1 | 0 |
C1COCCN1.CN(C)c1ccc(-c2c(C#N)c(N)nc(S)c2C#N)cc1 | 0 |
CC1(C)CC(=O)C2=C(C1)NC(SSC1=C(C#N)C(c3ccccc3)C3=C(CC(C)(C)CC3=O)N1)=C(C#N)C2c1ccccc1 | 0 |
CC1(C)CC(=O)C2=C(C1)NC(SSC1=C(C#N)C(c3ccc(F)cc3)C3=C(CC(C)(C)CC3=O)N1)=C(C#N)C2c1ccc(F)cc1 | 1 |
CC1(C)CC(=O)C2=C(C1)NC(SSC1=C(C#N)C(c3ccc(Br)cc3)C3=C(CC(C)(C)CC3=O)N1)=C(C#N)C2c1ccc(Br)cc1 | 1 |
CC(=O)c1c(C)nc(SSc2nc(C)c(C(C)=O)c(-c3ccc(Cl)cc3)c2C#N)c(C#N)c1-c1ccc(Cl)cc1 | 0 |
CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)C2c1ccccc1 | 0 |
CC(c1ccccc1)N1CC(=O)N(C(C)c2ccccc2)C1=O | 0 |
O=C(c1cccs1)N1CCc2ccccc2C1 | 0 |
Cl.NC1c2c(I)sc(I)c2C(=O)C1O | 0 |
Cl.NC1c2c(csc2Br)C(=O)C1O | 0 |
Cl.NC1c2c(Br)sc(N3CCOCC3)c2C(=O)C1O | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C(O)C2N.Cl | 0 |
Cl.NC1c2c(Cl)cccc2C(=O)C1O | 0 |
O=C(O)C(=O)O.O=C(OCCN1CCOCC1)C1CC(O)CN1C(=O)c1ccc2c(c1)OCO2 | 0 |
CCN(CC)C(=O)C1CC(O)CN1C(=O)c1ccc(OC)c(OC)c1 | 0 |
COc1cc(C(=O)N2CC(O)CC2C(=O)O)cc(OC)c1OC | 0 |
NC(=O)C1CC(O)CN1C(=O)c1ccc2c(c1)OCO2 | 0 |
CCOC(=O)C1CC(O)CN1C(=O)c1ccc2c(c1)OCCO2 | 0 |
CN(C)CCCOC(=O)C1CC(O)CN1C(=O)c1ccc2c(c1)OCO2.O=C(O)C(=O)O | 0 |
CC1ON2CCCC2C1C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C | 0 |
CC1=NC(=O)CNN1C1=NNC2(C(=O)N1)c1ccccc1-c1ccccc12 | 0 |
O=C1N=C2NN=C(c3ccc(Br)cc3)CN2NC12c1ccccc1-c1ccccc12 | 0 |
[N-]=[N+]=NC1=NNC2(C(=O)N1)c1ccccc1-c1ccccc12 | 0 |
O=C1NNC2NC(=O)C3(NN2C1=O)c1ccccc1-c1ccccc13 | 0 |
O=C1NN(C2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)C(c2ccccc2)=NC1=Cc1ccc(Cl)cc1 | 0 |
O=C1NN(C2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)C(c2ccccc2)=NC1=Cc1ccc(O)cc1 | 0 |
COc1cc(C=C2N=C(c3ccccc3)N(C3=NNC4(C(=O)N3)c3ccccc3-c3ccccc34)NC2=O)ccc1O | 0 |
C=CCN1C(=O)CC(=O)N(NC2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)C1=S | 0 |
O=C1C(C=Cc2ccc(Cl)cc2)=NNC2N1N=C1NC(=O)C3(NN12)c1ccccc1-c1ccccc13 | 0 |
O=C1Nc2n[nH]c(=S)n2NC12c1ccccc1-c1ccccc12 | 0 |
COc1cccc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)c1O | 0 |
COc1ccc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)cc1 | 0 |
COc1ccccc1C1c2cc3c(cc2OC(N2CCOCC2)C1C)OCO3 | 0 |
COc1cc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)cc(OC)c1OC | 0 |
COc1cccc(C2c3cc4c(cc3OC(N3CCCC3)C2C)OCO4)c1OC | 0 |
COc1cccc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)c1OC | 0 |
COc1ccc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)c(OC)c1 | 0 |
CC1C(c2ccc3c(c2)OCO3)c2cc3c(cc2OC1N1CCCCC1)OCO3 | 0 |
CC1C(c2ccc3c(c2)OCO3)c2cc3c(cc2OC1N1CCOCC1)OCO3 | 0 |
COc1cc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)ccc1O | 0 |
CCC1C(c2cccc(OC)c2O)c2cc3c(cc2OC1N1CCCC1)OCO3 | 0 |
COc1ccc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)cc1OC | 0 |
COc1ccccc1C1c2cc3c(cc2OC(N2CCCC2)C1C)OCO3 | 0 |
CCC1C(c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2OC1N1CCCC1)OCO3 | 0 |
COc1ccc(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)c(OC)c1OC | 0 |
COc1cccc(C2c3cc4c(cc3OC(N3CCCC3)C2C)OCO4)c1 | 0 |
CC1C(c2ccc(F)cc2)c2cc3c(cc2OC1N1CCCC1)OCO3 | 0 |
CC1C(c2ccc(Cl)cc2)c2cc3c(cc2OC1N1CCOCC1)OCO3 | 0 |
CC1C(c2ccc3c(c2)OCO3)c2cc3c(cc2OC1N1CCCC1)OCO3 | 0 |
CC1C(c2ccc(N(C)C)cc2)c2cc3c(cc2OC1N1CCCC1)OCO3 | 0 |
CC1C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cc3c(cc2OC1N1CCOCC1)OCO3 | 0 |
COc1ccc(C2c3cc4c(cc3OC(N3CCCCC3)C2C)OCO4)cc1 | 0 |
COc1cccc(C2c3cc4c(cc3OC(N3CCCC3)C2c2ccccc2)OCO4)c1O | 0 |
COc1cc(C2c3cc4c(cc3OC(N3CCCCC3)C2C)OCO4)cc(OC)c1OC | 0 |
COc1cc(OC)c(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)c(OC)c1 | 0 |
CCN(CC)C1CCC(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)CC1 | 0 |
COc1cc(OC)c(C2c3cc4c(cc3OC(N3CCCC3)C2C)OCO4)c(OC)c1 | 0 |
O=C(OCCc1ccccc1)c1cc2cc(O)c(O)cc2cn1 | 0 |
COC(=O)c1cc2ccc(O)c(O)c2cn1 | 0 |
O=C(NCc1ccccc1)c1cc2ccc(O)c(O)c2cn1 | 0 |
O=C(NCCc1ccccc1)c1cc2ccc(O)c(O)c2cn1 | 0 |
O=C(NCc1ccccc1)c1cc2cc(O)c(O)cc2cn1 | 0 |
COC(=O)c1cc2cc(O)c(O)cc2cn1 | 0 |
O=C(OCCc1ccccc1)c1cc2ccc(O)c(O)c2cn1.O=S(=O)(O)O | 0 |
N=c1oc2c(O)c(O)ccc2cc1C(N)=O | 0 |
N=c1oc2cc(O)c(O)cc2cc1C(N)=O | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(N)=O | 0 |
O=C(O)c1cc(NCc2cc(O)ccc2O)ccc1O | 0 |
O=C(OCCc1ccccc1)c1ccc2c(O)c(O)ccc2c1 | 0 |
COc1ccc(C=CC(=O)OCCc2ccccc2)cc1OC | 0 |
COc1cc(C=CC(=O)OCCc2ccccc2)ccc1O | 0 |
COc1ccc(C=CC(=O)OCCc2ccccc2)cc1O | 0 |
COc1ccc(C=C(C#N)c2cccnc2)cc1OC | 0 |
Cc1ccc2ccc3c(-c4ccccc4)cc(C)[n+]4c3c2[n+]1[Cu-3]41[n+]2c(C)ccc3ccc4c(-c5ccccc5)cc(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | 0 |
Cc1ccc2cc(NC(=O)CBr)c3ccc(C)[n+]4c3c2[n+]1[Cu-3]41[n+]2c(C)ccc3cc(NC(=O)CBr)c4ccc(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | 0 |
CC(=O)Nc1cc2ccc(C)[n+]3c2c2c1ccc(C)[n+]2[Cu-3]31[n+]2c(C)ccc3cc(NC(C)=O)c4ccc(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | 0 |
Cc1ccc2cc(N)c3ccc(C)[n+]4c3c2[n+]1[Cu-3]41[n+]2c(C)ccc3cc(N)c4ccc(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | 0 |
Cc1c(C)c2ccc3c(C)c(C)c(C)[n+]4c3c2[n+](c1C)[Cu-3]41[n+]2c(C)c(C)c(C)c3ccc4c(C)c(C)c(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | 0 |
Cc1ccc2cc(NC(=O)CN)c3ccc(C)[n+]4c3c2[n+]1[Cu-3]41[n+]2c(C)ccc3cc(NC(=O)CN)c4ccc(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | 0 |
Cc1ccc2cc([N+](=O)[O-])c3ccc(C)[n+]4c3c2[n+]1[Cu-3]41[n+]2c(C)ccc3cc([N+](=O)[O-])c4ccc(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | 0 |
Cc1ccc2ccc3ccc(C)[n+]4c3c2[n+]1[Cu-3]41[n+]2c(C)ccc3ccc4ccc(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | 0 |
Cc1ccc2cc(-c3ccccc3)c3ccc(C)[n+]4c3c2[n+]1[Cu-3]41[n+]2c(C)ccc3cc(-c4ccccc4)c4ccc(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | 0 |
Cc1c[n+]2c3c(ccc4c(C)c(C)c(C)[n+](c43)[Cu-3]23[n+]2cc(C)c(C)c4ccc5c(C)c(C)c(C)[n+]3c5c42)c1C.O=C1OC(C(O)C[O-])C(O)=C1O | 0 |
Cc1c[n+]2c3c(ccc4c(C)c(C)c[n+](c43)[Cu-3]23[n+]2cc(C)c(C)c4ccc5c(C)c(C)c[n+]3c5c42)c1C.O=C1OC(C(O)C[O-])C(O)=C1O | 0 |
Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)[n+]4c3c2[n+]1[Cu-3]41[n+]2c(C)cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | 0 |
COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCCCCCNC(=N)N)=NO2 | 0 |
COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C(O)CNC(C)=O)cc1Br)=NO2 | 0 |
S=c1sc2c(s1)SCc1cccc(n1)CSc1sc(=S)sc1SCc1cccc(n1)CS2 | 0 |
S=c1sc2c(s1)SCCCCSCCCCSc1sc(=S)sc1SCCCCSCCCCS2 | 0 |
CC1=C(C#N)c2nc3ccccc3n2C(=O)C1(C)CCO | 0 |
N#Cc1c(O)c(N=Nc2ccccc2F)c(=O)n2c1[nH]c1ccccc12 | 0 |
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