smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C1N=C2C=CC=CN2CC1O | CI | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=c1oc2cc(O)ccc2c(O)c1C(c1ccc(C(c2c(O)c3ccc(O)cc3oc2=O)c2c(O)c3ccc(O)cc3oc2=O)cc1)c1c(O)c2ccc(O)cc2oc1=O | CI | 0 |
CC(=O)OCc1cc(=O)n(C)c2c3c4c(cc12)c(C)cc(=O)n4CO3 | CI | 0 |
Cc1cc(=O)n2c3c(c4c(cc13)c(CO)cc(=O)n4C)OC2 | CI | 0 |
NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O.O=S(=O)(O)O | CI | 0 |
NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O.O=S(=O)(O)O | CI | 0 |
C[Si](C)(C)N1N=NC2C(=O)N(c3ccccc3)C(=O)C21 | CI | 0 |
O=C1C2N=NNC2C(=O)N1c1ccccc1 | CI | 0 |
CC1=Nc2ccccc2NC(C)(C)C1 | CI | 0 |
CC1=Nc2ccccc2NC(C)(C)C1.[O-][Cl+3]([O-])([O-])O | CI | 0 |
COc1ccc2c(c1)C(=O)CC=C(C(=O)O)N2 | CI | 0 |
Cc1ccc2c(c1)C(=O)CC=C(C(=O)O)N2 | CI | 0 |
Cn1[nH]c(=N)c2cn(C3OC(CO)C(O)C3O)c3ncnc1c23 | CM | 1 |
Cn1[nH]c(=N)c2cn(C3OC(COP(=O)(O)O)C(O)C3O)c3ncnc1c23 | CM | 1 |
Cc1ccc(N2CC(O)CSC2=Nc2ccccc2)cc1 | CI | 0 |
COc1ccccc1N1CCCSC1=Nc1ccccc1 | CM | 1 |
Cc1sc2ncnc(N)c2c1C | CI | 0 |
CCOC(=O)Cc1nc(Cl)c2c(C)c(C)sc2n1 | CI | 0 |
CC(=O)C(=O)N1Cc2cc3ccccc3nc2C1 | CI | 0 |
COCC(C)(C)N=CN1Cc2cc3ccccc3nc2C1 | CI | 0 |
O=C1N=NC(=O)N1c1ccccc1 | CI | 0 |
O=C1N=NC(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CI | 0 |
O=C1c2cscc2C(=O)c2c(Cl)sc(Cl)c21 | CI | 0 |
O=C1c2cscc2C(=O)c2cscc21 | CI | 0 |
CCOC(=O)c1sc(C(=O)O)cc1-c1cccs1 | CM | 1 |
O=C(O)c1cc(-c2cccs2)c(C(=O)O)s1 | CI | 0 |
O=C(O)c1ccsc1Cc1cccs1 | CI | 0 |
CC(=O)c1ccc(Cc2ccc(C(C)=O)s2)s1 | CI | 0 |
O=C(O)c1cscc1Cc1ccccc1 | CI | 0 |
O=C(O)C(O)(c1ccccc1)c1ccsc1 | CI | 0 |
N#CC(=Cc1cccs1)c1ccccc1 | CI | 0 |
O=C(O)C(=Cc1ccccc1[N+](=O)[O-])c1cccs1 | CI | 0 |
O=C(O)c1sccc1-c1cccc2ccccc12 | CI | 0 |
O=C(O)c1cscc1-c1cccc2ccccc12 | CI | 0 |
CCOC(=O)c1c(-c2ccccc2)csc1N | CM | 1 |
CCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)csc1N | CI | 0 |
Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCN)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1c[nH]cn1.O=S(=O)(O)O | CI | 0 |
CCCCNCCCNCCCNC(=O)c1csc(-c2csc(CCNC(=O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c3nc(C(CC(N)=O)NCC(N)C(N)=O)nc(N)c3C)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(OC(N)=O)C3O)c3c[nH]cn3)C(C)O)n2)n1.O=S(=O)(O)O | CI | 0 |
CCOC1OCN(C)CC1(C)C | CI | 0 |
COC(=O)C1CCOC(C)N1C(=O)OC(C)(C)C | CI | 0 |
COc1cc2c[n+](C)c3c4cc5c(cc4ccc3c2cc1OC)OCO5 | CI | 0 |
COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.[Cl-] | CI | 0 |
O=C1Nc2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc1c23 | CI | 0 |
O=C1Nc2ccc([N+](=O)[O-])c3c(C(=O)O)ccc1c23 | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN(C)c5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=Nc5ccccc5C)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=Nc5cccc(C)c5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCOCC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCOCC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C | CI | 0 |
O=[N+]([O-])c1ccc(C[N+]23CCN(CC2)CC3)cc1 | CI | 0 |
Brc1ccc(C[N+]23CCN(CC2)CC3)cc1 | CI | 0 |
COC1C(=O)CCC2(CO2)C1(O)C1(C)OC1CC=C(C)C | CI | 0 |
COC1C(=O)CCC2(CO2)C1(O)C1(C)OC1CCC(C)C | CI | 0 |
CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 | CI | 0 |
CC(C)CCN=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 | CI | 0 |
CC(=O)C1=C(O)C(c2ccccc2)c2ccccc21 | CI | 0 |
CN(C)CCC1(c2ccccc2)C=Cc2ccccc21 | CI | 0 |
O=C(Nc1ccccc1)C(c1ccccc1)N(Nc1ccccc1)c1ccccc1 | CI | 0 |
O=C(Nc1ccccc1)C(c1ccccc1)N(Nc1ccccc1Cl)c1ccccc1Cl | CI | 0 |
CCOC(=O)C(Cc1cc(=O)n(C)c2ccccc12)=NNc1ccccc1 | CI | 0 |
CCOC(=O)C(Cc1cc(=O)n(C)c2ccccc12)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
CCOc1ccc(N=c2ssc(SC)c2-c2ccccc2)cc1 | CI | 0 |
COc1ccc(N=c2ssc(SC)c2-c2ccccc2)cc1 | CI | 0 |
CC(C)CC(NC(=O)C(CO)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NN | CI | 0 |
CCOC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OCC)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCC(=O)OCC)C(=O)OCC | CI | 0 |
C=C1C(=O)OC2CC(C)C3CC(O)OC(OCC)C3(C)CC12 | CI | 0 |
C=C1C(=O)OC2CC(C)C3CC(OC)OC(OC)C3(C)CC12 | CI | 0 |
CCOC(=O)C1C(=O)CC2c3nc4ccccc4cc3CN2C1=O | CI | 0 |
CCOC(=O)C1(C)C(=O)CC2c3nc4ccccc4cc3CN2C1=O | CI | 0 |
COC(=O)C(C(C[N+](=O)[O-])c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
c1ccc(CC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
CC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O | CI | 0 |
OCC1=CCN2CC(O)C(O)C12 | CI | 0 |
COC1CN(C)C(=Nc2cccc3ccccc23)S1 | CI | 0 |
Br.CCOC1CN(C)C(=Nc2cccc3ccccc23)S1 | CI | 0 |
CN(C)c1ncnc2c1ncn2C1OC(CO)C2NP(=O)(N(CCCl)CCCl)OC21 | CI | 0 |
Nc1ncnc2c1ncn2C1OC(CO)C2NP(=O)(N(CCCl)CCCl)OC21 | CI | 0 |
CC1=CC(C)C(=O)N(C)C(C)=C1 | CI | 0 |
CCN1C(=O)C(C)C=C(C)C=C1C | CI | 0 |
CC(C)(O)CCC(=O)C(C)(O)C1CCC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C | CI | 0 |
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C | CI | 0 |
Cc1ccc(S(=O)(=O)SCC(=O)c2ccc(Br)cc2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)SCC(=O)c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
Cc1nc2c(O)ncnc2o1 | CI | 0 |
Cc1nc2c(N)ncnc2o1 | CI | 0 |
C=CC1(C)CCC2C(=CCC3C2(C)CC(O)C(O)C3(C)COC2OC(CO)C(O)C(O)C2O)C1 | CI | 0 |
C=CC1(C)CCC2C(=CCC3C(C)(COC4OC(CO)C(O)C(O)C4O)C(O)CCC23C)C1 | CI | 0 |
COC(=O)C(C)(C)C(OP1(=S)OCCN1C)=C(C)C | CI | 0 |
CC(C)=C(OP1(=S)OCCN1C)C(C)(C)C(=O)N(C)C | CI | 0 |
O=C1NN=C2CCCCCCC12Cl | CI | 0 |
O=C1NN=C2CCCCCCC12 | CI | 0 |
Cn1cnc(N)c1S(=O)(=O)Nc1ccccc1Cl | CI | 0 |
Cc1ccccc1NS(=O)(=O)c1c(N)ncn1C | CI | 0 |
O=C1C=C(c2ccccc2)C(c2ccccc2)C1O | CI | 0 |
COC(=O)C1=C(c2ccccc2)C(O)(c2ccccc2)C(C(=O)OC)C1=O | CI | 0 |
O=C(O)C1CSC2c3ccccc3C(=O)N12 | CI | 0 |
CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)O | CI | 0 |
CCC1=C(CC2NCCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)cc3CCN2C1 | CI | 0 |
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