smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C([O-])CC[C-]1C2=C3C4=C1[Fe+2]3421567C2=C1[C-]5C6=C27 | 0 |
c1ccc2c3c([nH]c2c1)C1CCN2CCCC2N1CC3 | 0 |
N=c1[nH]c(=O)n(C2CCC(CO)O2)cc1F | 1 |
CC(O)C1OC(O)C2OC(C)(C)OC12 | 0 |
COC1OC(C(C)O)C2OC(C)(C)OC12 | 0 |
O=C(Nc1ccn(C2CC(O)C(CO)O2)c(=O)n1)c1ccccc1 | 0 |
CS(=O)(=O)OCC1OC(n2ccc(NC(=O)c3ccccc3)nc2=O)CC1OS(C)(=O)=O | 0 |
N=c1ccn(C2CC3OCC3O2)c(=O)[nH]1 | 0 |
COc1ccc(C(OCC2OC(n3ccc(NC(=O)c4ccccc4)nc3=O)C(O)C2O)(c2ccccc2)c2ccccc2)cc1 | 0 |
CC1Cn2c(Cc3ccccc3)nnc2S1 | 0 |
CC1Cn2c(nnc2-c2ccccc2O)S1 | 0 |
c1ccc(Cc2nnc3n2CCC(c2ccccc2)S3)cc1 | 0 |
c1ccc(-c2nc3n(n2)CCC(c2ccccc2)S3)cc1 | 0 |
O=C(O)CCSSCCCS(=O)O.[NaH] | 0 |
O=C(O)CCSSCCCCCS(=O)O.[NaH] | 0 |
Cc1cccc(N2CC3CC4C=CC3(C2)O4)c1 | 0 |
CC(=O)[OH+][Zn-2]12[N+](=Cc3cccc[n+]31)[N-]c1ccc3ccccc3[n+]12.CC(O)=[OH+] | 0 |
C1=[N+]2[N-]c3cccc[n+]3[Fe-4]234([N+](=Cc2cccc[n+]23)[N-]c2cccc[n+]24)[n+]2ccccc21.[Cl-] | 0 |
Cn1c(=O)c2c(ncn2Cc2ccc(O)c([N+](=O)[O-])c2)n(C)c1=O | 0 |
O=C(O)c1ccc(CI)cc1 | 0 |
COc1c(CCl)cc(-c2cc(=O)c3ccccc3s2)cc1CCl | 0 |
COC(=O)NNC(=O)OC.COC(=O)Nc1ccccc1NC(=O)OC.COC(=O)Oc1nn(C(=O)OC)c(=O)c2ccccc12 | 0 |
CC(=O)On1c(-c2ccccc2-c2nc3ccccc3n2OC(C)=O)nc2ccccc21 | 0 |
COC(=O)Oc1nn(C(=O)OC)c(=O)c2ccccc12 | 0 |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O | 0 |
CC1CC2OC(C=CC=CC=CC=CC=CC(=O)C3=C(O)C(C(C)C)N(C)C3=O)C(O)C2O1.[NaH] | 0 |
CC1c2ccccc2NC(=O)N1N1CCOCC1 | 0 |
COc1cccc(C2Nc3ccccc3C(=O)N2N2CCOCC2)c1 | 0 |
O=C1c2ccccc2NC2(C(=O)Nc3ccccc32)N1N1CCOCC1 | 0 |
Cc1ccc(S(=O)(=O)O[IH2](C#CC(C)(C)C)c2ccccc2)cc1 | 0 |
NC(CCC(=O)NC(CS(=O)(=O)O)C(=O)O)C(=O)O | 0 |
NC(CCC(=O)NCCCC(=O)O)C(=O)O | 0 |
CSCCC(N)C(=O)NCCS(=O)(=O)O | 0 |
NC(CO)C(=O)NCCS(=O)(=O)O | 0 |
COC(=O)n1nnc2ncccc21 | 0 |
O=c1oc2ccccc2c(O)c1C1=NC(=NN=Cc2ccc(Cl)cc2)SC1 | 0 |
CC1SC(=NN=Cc2ccc(Cl)cc2)N=C1c1c(O)c2ccccc2oc1=O | 0 |
CC1SC(=N)NN=C1c1c(O)c2ccccc2oc1=O | 0 |
CCCNCCOc1nc(Cl)c(Cl)cc1Cl | 0 |
COc1ccc(C2Oc3cc(OC)ccc3C(=O)C2c2ccccc2)cc1 | 0 |
COc1ccc(C2C(=O)c3ccc(OC)cc3OC2c2ccccc2)cc1 | 0 |
Cc1cc(=O)oc2c1ccc1occc(=O)c12 | 0 |
Cc1cc(=O)oc2ccc3c(=O)ccoc3c12 | 0 |
ClCCCSSCCCCl | 0 |
O=S(=O)(CCCCl)SCCCCl | 0 |
C=CCSC(C)=O | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl | 0 |
CSC(SC)(C(=O)O)c1cc(-c2c(Cl)cccc2Cl)no1 | 0 |
CCOC(=O)C1=C(C)C(=Cc2[nH]c(C)c(C(=O)OCC)c2C)N=C1C | 0 |
CN(C)c1ccc(C2N(C)CCN2C)cc1 | 0 |
Cc1oc2ccccc2c(=O)c1CN1CCN(c2ccccn2)CC1.Cl | 0 |
O=C(Nc1ccccc1C(=O)Nc1nccs1)c1ccccc1 | 0 |
S=CN1CCCCC1 | 0 |
CONC(C)=O | 0 |
Cc1nc2cc(N)c(Cl)cc2[nH]1 | 0 |
Cl.NC1CCCC(O)C1O | 0 |
CC(C)CCCC(C)C1CCC(C2CC(O)C3CC(O)C(O)CC3(CO)C2=O)C1(C)CCO | 0 |
Cc1ccc2nc(N(C)C)nc-2c2nc(Cl)[nH]c12.Cl | 0 |
Cc1nnc(NC(=O)c2cc(=O)c3ccccc3o2)s1 | 0 |
O=C(Nc1nnc(-c2ccccc2)s1)c1cc(=O)c2cc([N+](=O)[O-])ccc2o1 | 0 |
Cl.O=C1C(=Cc2ccccc2)CNCC1=Cc1ccccc1 | 0 |
CCN1CCC(O)(C=Cc2ccccc2)C(C(=O)C=Cc2ccccc2)C1.Cl | 0 |
NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N | 0 |
Oc1ccccc1C1=[O+][Mn+]234([O+]=C(c5ccccc5O)[N-][N+]2=Cc2cccc[n+]23)[N+](=Cc2cccc[n+]24)[N-]1 | 0 |
Oc1ccccc1C1=[O+][Co-4]234([O+]=C(c5ccccc5O)[N-][N+]2=Cc2cccc[n+]23)[N+](=Cc2cccc[n+]24)[N-]1 | 0 |
COC(=O)Nc1cn2c(n1)SCC2 | 0 |
COC(=O)Nc1cn2[nH]c(=N)sc2n1 | 0 |
CC(=O)ONC(=O)CSc1nn2cc(-c3ccccc3)nc2s1 | 0 |
CCCSc1nn2cc(NC(=O)OC)nc2s1 | 0 |
CC(=O)ONc1nn2cc(-c3ccccc3)nc2s1 | 0 |
COc1cc(-c2oc3c(OC)cc(OC)c(O)c3c(=O)c2OC)cc(OC)c1OC | 0 |
O=CNC=Cc1ccccc1 | 0 |
COc1ccc(OC)c(C=CNC=O)c1 | 0 |
O=CNC=Cc1cc(O)ccc1O | 0 |
COc1ccc(OC)c(C=C[N+](=O)[O-])c1 | 0 |
Cc1ccccc1N1CC2CC3C=CC2(C1)O3 | 0 |
CCC1(OC(=O)CCC(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.[NaH] | 0 |
CCC1(OC(=O)C(N)CCCCN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl | 0 |
CCC1(OP(=O)(O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | 0 |
CCC1(OC(=O)C(N)CCC(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl | 0 |
N#CC12CCCC(=O)N1c1ccccc1S2 | 0 |
CCn1cc(C(=O)O)c(=O)c2cc(Cl)c(-n3cccc3)cc21 | 0 |
CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccc3)cc21 | 0 |
O=c1cc(CCl)n2cnc3c(ncn3C3OC(CO)C(O)C3O)c2n1 | 0 |
O=c1cc(CCl)nc2c3ncn(C4OC(CO)C(O)C4O)c3ncn12 | 0 |
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)=Cc3c2[nH]c(=O)n(-c2ccccc2)c3=O)cc1 | 0 |
CCCNc1nc2c(c(=O)n1-c1ccccc1)C=C(C(=O)OC)CCN2S(=O)(=O)c1ccc(C)cc1 | 0 |
CC1NC(=O)C(C(C)C)NC(=O)C2=CN(Cc3ccccc3)C=CC2NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C2=CN(Cc3ccccc3)C=CC2NC1=O | 0 |
CSc1nc(=O)n(CCC#N)nc1SC | 0 |
CCCCCCCCCCCC(=O)c1c(O)cc(C)oc1=O | 0 |
C=CCC1(C(C)Cc2ccc(OC)c(OC)c2)CC(OC)C=CC1=O | 1 |
C=CCC1(C(C)C(OC(C)=O)c2ccc3c(c2)OCO3)CC(OC)C=CC1=O | 0 |
Cc1cc(Oc2cnc(O)nc2)cs1 | 0 |
O=[N+]([O-])c1ccc(-c2cn(-c3ccc(Cl)cc3)cn2)cc1 | 0 |
CCOC(=O)c1ccc(-n2cnc(-c3ccc([N+](=O)[O-])cc3)c2)cc1 | 1 |
OC1CCC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1 | 0 |
C[n+]1c(-c2ccc(C=NNC(=O)c3ccc(C(=O)NN=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)c(O)c3O)cc2)cn2ccccc21.[Br-] | 1 |
C[n+]1c(-c2ccc(C=NNC(=O)c3cc(O)c(C(=O)NN=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3O)cc2)cn2ccccc21.[Br-] | 0 |
C[n+]1c(C=NNC(=O)c2ccc(C(=O)NN=Cc3cn4ccccc4[n+]3C)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1 | 0 |
C[n+]1c(C=Cc2ccc(C=NNC(=O)c3ccc(C(=O)NN=Cc4ccc(C=Cc5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1 | 0 |
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