smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CC1NCCc2c1[nH]c1ccc(O)cc21 | 0 |
O=c1ccc(=O)n(CN(CCCl)CCCl)[nH]1 | 0 |
Oc1nc(S)nc2c1CN(CCCN1CCOCC1)CN2 | 0 |
CC(C)C(=NP(=O)(c1ccccc1)c1ccccc1)N(C)C | 0 |
Oc1nnc(O)c2c1nc(SCc1ccc(Br)cc1)n2Cc1ccccc1 | 0 |
C1CN(P(N2CCOCC2)N2CCOCC2)CCO1 | 0 |
CC12CCC(C)(O1)C1C(=O)N(c3nccs3)C(=O)C12 | 0 |
C1CCC2(CC1)CCN(CCCN1CCOCC1)CC2 | 0 |
CN(C)CCCN1CCC2(CCSCC2)C1 | 0 |
Cn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O | 0 |
Cn1c2ccccc2c2c3c(ccc21)C(=O)c1ccccc1C3=O | 0 |
Cn1c2ccccc2c2c3c(ccc21)C(=O)N(c1ccccc1)C3=O | 0 |
O=[N+]([O-])c1cccnc1SSc1ncccc1[N+](=O)[O-] | 0 |
c1cc(CSSCc2ccncc2)ccn1 | 0 |
c1cc(CCSSCCc2ccncc2)ccn1 | 0 |
CC1(C)C2CCC13CC(=O)OC3C2 | 0 |
O=C1C(OC(=O)c2ccccc2)=C(c2ccc(O)cc2)C(=O)C(OC(=O)c2ccccc2)=C1c1ccc(O)cc1 | 0 |
CC1(C)OC2OC3C4COC(SSC56OCC(O5)C5OC7OC(C)(C)OC7C5O6)(O4)OC3C2O1 | 0 |
CC1(C)OCC(C2OC3OC(C)(C)OC3C2OC(=S)SSC(=S)OC2C(C3COC(C)(C)O3)OC3OC(C)(C)OC32)O1 | 0 |
CC1(C)OC2OC(COC(=S)SSC(=S)OCC3OC4OC(C)(C)OC4C4OC(C)(C)OC34)C3OC(C)(C)OC3C2O1 | 0 |
CC1(C)OC2OC(C(O)CO)C(OC(=S)SSC(=S)OC3C(C(O)CO)OC4OC(C)(C)OC43)C2O1 | 0 |
Cc1ccc(S(=O)(=O)OC2C3OC(C)(C)OC3OC2C2CSC(=S=O)S2)cc1 | 0 |
Oc1ccc(C2Oc3c(ccc(O)c3O)C(O)C2O)cc1O | 0 |
CC1OC(OC2CCC3(C=O)C4CCC5(C)C(c6ccc(=O)oc6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O | 0 |
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(cc1)Oc1cc(ccc1O)CC3N(C)CC2)N(C)CC4 | 0 |
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 | 0 |
Cc1ccc(OP2(=O)Nc3ccccc3S2)cc1 | 0 |
O=P1(Oc2ccccc2)Nc2cc(Cl)ccc2S1 | 0 |
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 | 0 |
COc1ccc(-c2c(C)oc3cc(OC(C)=O)ccc3c2=O)cc1 | 0 |
CCC(=O)Oc1ccc2c(=O)c(-c3ccc(OC)cc3)c(CC)oc2c1 | 0 |
COc1ccc2c(c1)OCC(O)(c1ccccc1)C2=O | 0 |
COc1ccc2c(c1)OCC(O)(c1ccccc1)C2O | 0 |
COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)C(OC1OC(C)C(O)C(O)C1OC)C(OC)C(C)(O)C3=O | 0 |
O=c1ccs[nH]1 | 0 |
CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)OCc1ccc([N+](=O)[O-])cc1)C(C)C | 0 |
O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3 | 0 |
CN(C)c1ccc(C=C2C=Cc3ccccc32)cc1Br | 0 |
Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N | 0 |
CC(C)O.CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O | 0 |
OCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CNc1cc2oc(=O)cc(C)c2cc1C | 0 |
CCNc1cc2oc(=O)cc(C)c2cc1C | 0 |
O=C1C=CC2(CCC23C=CC(=O)O3)O1 | 0 |
O=c1cc(-c2ccccc2)oc2cc(O)ccc12 | 0 |
Cc1cccc(Nc2ccccc2C(=O)O)c1C | 0 |
CC(=O)OC1Cn2ccc[n+]2C1 | 0 |
O=C(NCCCN1CCN(CCCNC(=O)Nc2ccc(N=Nc3ccccc3)cc2)CC1)Nc1ccc(N=Nc2ccccc2)cc1 | 0 |
O=C(NCCCN1CCN(CCCNC(=O)Nc2cc(Cl)ccc2Cl)CC1)Nc1cc(Cl)ccc1Cl | 0 |
COc1ccc(-c2cc(=O)c3c(O)cc(OC)cc3o2)cc1 | 0 |
Cn1cnc2ccccc2c1=S | 0 |
Cn1cnc(=S)c2ccccc21 | 0 |
c1ccc(Oc2ncnc3ccccc23)cc1 | 0 |
O=C(O)C1(C(=O)O)CC2C3C=CC(C3)C2C1 | 0 |
OCC1(CO)CC2C3C=CC(C3)C2C1 | 0 |
CC1(C)C2C3CCC2C2C[S+]1CC23 | 0 |
c1ccc(N2N=NC3C4CC(C5COCC54)C32)cc1 | 0 |
O=C(O)c1ccccc1C(=O)OC1CC2CC1C1OCC21 | 0 |
OCC1C(CO)C2CCC1C2(c1ccccc1)c1ccccc1 | 0 |
OCC1C(CO)C2CCC1C2(Cc1ccccc1)Cc1ccccc1 | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | 0 |
CCOP(=O)(N=C(C(C)C)N(C)C)OCC | 0 |
COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12 | 0 |
CC1CCC2(NC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C | 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(CO)C(=O)CC12C | 0 |
CCOC(=O)NCC(OS(C)(=O)=O)C(CNC(=O)OCC)OS(C)(=O)=O | 0 |
COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC | 0 |
CC1C2=CC(=O)CCC(C)(O2)C2CCC3(C)C(O)CCC3C12 | 0 |
CC1C2=CC(=O)CCC(C)(O2)C2CCC3(C)C(=O)CCC3C12 | 0 |
N#CC(Cc1ccccc1)C(=O)NN | 0 |
CC1(C)SC(N)=N[B-]12OC(=O)CC(=O)O2 | 0 |
COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC | 0 |
Cc1ncc([N+](=O)[O-])n1CC(O)CCl | 0 |
CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)CC21 | 0 |
CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(O)C5C(O)(C(O)C6OC)C(C(OC)C23)C14 | 0 |
COC1OCC(N)C(O)C1O | 0 |
O=P(Nc1ncccn1)(Oc1ccccc1)Oc1ccccc1 | 0 |
CCCOP(=S)(NC(=N)N)OCCC | 0 |
O=C(NC(CSSCC(NC(=O)c1cnc2ccccc2n1)C(=O)O)C(=O)O)c1cnc2ccccc2n1 | 0 |
FB(F)F.O=[N+]([O-])c1ccccc1P1(=O)OCCO1 | 0 |
CCOC(=O)c1c(N)nnc(-c2ccccc2)c1-c1ccccc1 | 0 |
Nc1nc(O)c2nc(COc3ccccc3)ncc2n1 | 0 |
CN(C)CC1(C)Cc2cc(Cl)sc2C1=O | 0 |
CN(C)CC1Cc2ccsc2C1=O | 0 |
CN(C)CC1(C)Cc2sccc2C1=O | 0 |
CN(C)CC1(C)Cc2ccsc2C1O | 0 |
CC(=O)Nc1nc(C)c(CCC#N)c(SC(=N)N)n1 | 0 |
CCC1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | 0 |
COc1c2ccoc2cc2oc(=O)ccc12 | 0 |
CC1CCC(NC(=O)N(CCCl)N=O)CC1 | 0 |
[N-]=[N+]=C1N=CN=C1c1ncn[nH]1 | 0 |
O=NN(CCCl)C(=O)NC1CCC(=O)NC1=O | 0 |
OC(CCN1CC2CCC(CC2)C1)(Cc1ccccc1)c1cccs1 | 0 |
CCOc1ccc(C(=O)CCN2CCC3CCC(C3)C2)cc1 | 0 |
OC(CCN1CCCCCC1)(Cc1ccccc1)c1ccccc1 | 0 |
CC(=O)NCCCCCCNC(C)=O | 0 |
NCCCN1CCN(CCCN)CC1.O=C(O)c1ccc(C(=O)O)cc1 | 0 |
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C.NCCCN1CCN(CCCN)CC1 | 0 |
O=C1CNCCCN2CCN(CCCNCC(=O)Nc3ccc(cc3)S(=O)(=O)c3ccc(cc3)NC(=O)CNCCCN3CCN(CCCNCC(=O)Nc4ccc(cc4)S(=O)(=O)c4ccc(cc4)N1)CC3)CC2 | 0 |
O=C(NCCCN1CCN(CCCNC(=O)c2ccc(N=Nc3ccccc3)cc2)CC1)c1ccc(N=Nc2ccccc2)cc1 | 0 |
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