smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OC | 0 |
CCOC1(O)C(=O)c2ccccc2OC1(OCC)c1ccccc1 | 0 |
COc1ccc(C2(OC)Oc3ccccc3C(=O)C2(O)OC)cc1OC | 0 |
COc1ccc2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1 | 0 |
O=c1c(O)c(-c2ccc(-c3oc4ccccc4c(=O)c3O)cc2)oc2ccccc12 | 0 |
O=C1c2ccccc2-c2oc(=O)c3ccccc3c21 | 0 |
O=C1OC(=C2OCc3ccccc32)c2ccccc21 | 0 |
Cn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 | 0 |
O=C1c2ccccc2-c2c(Br)c3ccccc3c(=O)n21 | 0 |
O=C(NCCCCCCNC(=O)NS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1 | 0 |
C1=C(c2ccccc2)N2CCN=C2S1 | 0 |
O=C1NC(=S)SC1=Cc1c[nH]c2ccccc12 | 0 |
NNC(=O)c1nnc(NN)nc1O | 0 |
CCOC(=O)C(=Cc1ccc(C)cc1)P(=O)(OCC)OCC | 1 |
CCOC(=O)C(=Cc1ccc(OC)cc1)P(=O)(OCC)OCC | 0 |
CCOC(=O)C(=Cc1ccc(OC)c(OC)c1)P(=O)(OCC)OCC | 0 |
CCOC(=O)C(=Cc1cccc2ccccc12)P(=O)(OCC)OCC | 0 |
O=c1oc2ccccc2cc1P(=O)(O)O | 0 |
CN1COc2c(n(C)c(=O)[nH]c2=O)C1 | 0 |
O=[N+]([O-])c1ccc(C2OC3CC4C5CCCC5C3C4O2)cc1 | 0 |
OC1(C2(O)CCC2)CCC1 | 0 |
COc1c(OC)c(OC)c2c(=O)cc(-c3ccc4c(c3)OCO4)oc2c1OC | 0 |
Nc1ccc2c(c1)C1(NC(=O)NC1=O)c1cc(N)ccc1-2 | 0 |
O=c1ccc(=O)n(CCc2ccccn2)[nH]1 | 0 |
CC12NC(=O)NC(=O)N1CCS2 | 0 |
CC(C)C12NC(=O)NC(=O)N1CCS2 | 0 |
O=C1NC(=O)N2CCSC2(Cc2ccccc2)N1 | 0 |
CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC | 0 |
COP(=O)(OC)c1nc(P(=O)(OC)OC)nc(P(=O)(OC)OC)n1 | 0 |
C[N+](C)(C)CCCS(=O)(=O)O | 0 |
CC1CNC2C(C)C3C(CC4C5CCC6CC(N)CCC6(C)C5CCC43C)OC2(O)C1 | 0 |
OC1Cn2cc(Br)c[n+]2C1 | 0 |
Cc1ccn2[n+]1CC(O)C2 | 0 |
Cn1ncc2c(N(N)CCO)nc(-c3ccc([N+](=O)[O-])o3)nc21 | 0 |
CS(=O)(=O)OCCCNCCCOS(C)(=O)=O | 0 |
CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1 | 0 |
O=S1(=O)CC2(N3CCOCC3)CCCCC21 | 0 |
CCOc1ccccc1C1N2CCN(CC2)C(c2ccccc2OCC)N2CCN1CC2 | 0 |
CCOCCOCCCNCC(=O)N1CCN(C(=O)CNCCCOCCOCC)CC1 | 0 |
COc1cc(OC)c2ccc(=O)oc2c1 | 0 |
CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O | 0 |
CCCCCC1C(=O)N2C=C(c3ccccc3)c3ccccc3N2C1=O | 0 |
OCCN1CC2CCCC1O2 | 0 |
O=C1ON(c2ccccc2)C(c2ccccc2)N1c1ccccc1 | 0 |
O=C1C2(Cl)C3(Cl)C4(OCCO4)C4(Cl)C2(Cl)C2(Cl)C1(Cl)C3(Cl)C42Cl | 0 |
ClC1(Cl)C2(Cl)C3(Cl)C4C2(Cl)C2(Cl)C4(Cl)C3(Cl)C12Cl | 0 |
O=C(O)C1(Cl)C2(Cl)C(Cl)=CC3(Cl)C(Cl)(C(=O)O)C2(Cl)C31Cl | 0 |
CC12CCC3c4cc(Br)c(O)c(Br)c4CCC3C1CCC2O | 0 |
CSc1n[n+](C)c2cc(C)c3ccccc3n12 | 0 |
COc1ccc(CN2CCCN(Cc3ccc(OC)cc3OC)C2c2cc(Cl)cc(Cl)c2O)c(OC)c1 | 0 |
N#CC1C(=O)NC(=O)C(C#N)C12CCCC(C(F)(F)F)C2 | 0 |
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=O)C1CCCN1 | 0 |
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=O)C1CCCN1C(=O)OCc1ccccc1 | 0 |
O=C1C(O)=C(CCCCCCCCC2CCCCC2)C(=O)c2ccccc21 | 0 |
CCN(CCO)c1ccc(N=O)cc1 | 0 |
COC(=O)CC1C(=O)OC23CCC1C2(C)CCC1C3CCC2CC(OC(C)=O)CCC21C | 0 |
COc1cc(O)c2c(c1O)C(=O)c1cc(C)ncc1C2=O | 0 |
CC(=O)Nc1ccc(C=NNc2nnc(NN=Cc3ccc(NC(C)=O)cc3)c3ccccc23)cc1 | 0 |
CCOC(=O)NP(=O)(Nc1ccc(C)cc1)Nc1ccc(C)cc1 | 0 |
CCOC(=O)NP(=O)(Nc1ccccn1)Nc1ccccn1 | 0 |
CCOC(=O)NP(=O)(Nc1ccccc1)Nc1ccccc1 | 0 |
CCOC(=O)NP(=O)(NC1CCCCC1)NC1CCCCC1 | 0 |
Cc1ccc(NC(=O)NP(=O)(Nc2ccccc2)Nc2ccccc2)cc1Cl | 0 |
Cc1cc(Cl)nc(NC(=O)NP(=O)(Nc2ccccc2)Nc2ccccc2)n1 | 0 |
Cc1ncc(C(N)=O)c2c1OC(C)(C)OC2 | 0 |
c1ccc2c(c1)[nH]c1c[n+]3c(c[n+]12)[nH]c1ccccc13 | 0 |
CC(C)(C)C1CCC2(CC1)CC(=O)N(N1CCCCCC1)C(=O)C2 | 0 |
CC(C)(C)C1CCC2(CC1)CCN(N1CCCCCC1)CC2 | 0 |
NC(=S)NN=C1CCCCC1=NNC(N)=S | 0 |
CC(=O)N(C)c1ccc(C=C2C=Cc3ccccc32)cc1 | 0 |
CN(C)c1ccc(C=Nc2ccc(C=C3C=Cc4ccccc43)cc2)cc1 | 0 |
COc1ccc2c3c([n+](C)cc2c1OC)-c1cc2c(cc1C3)OCO2.O=[N+]([O-])O | 0 |
COP(=O)(OC)OC1C(=O)NC(=O)NC1=O | 0 |
COc1nc(OC)n(C)c(=O)c1OP(=O)(OC)OC | 0 |
Brc1csnn1 | 0 |
c1snnc1-c1cnns1 | 0 |
CN(C)c1ccc2nc3c(C(=O)O)cc(O)c(O)c3[o+]c2c1 | 0 |
Nc1nc(O)ncc1F | 0 |
O=C1C2C(C(=O)N1c1ccccc1)C(c1ccccc1)N(c1ccccc1)C2c1ccccc1 | 0 |
CCCC1N=C(c2ccccc2)C2C(c3ccc([N+](=O)[O-])cc3)N12 | 0 |
CC1=NS(=O)(=O)NC(C)(C)C1 | 0 |
CC(C)(N)Cc1ccccc1Cl | 0 |
O=c1[nH]c2cnn(-c3ccccc3)c2c(=O)n1O | 0 |
O=c1[nH]c2c(cnn2-c2ccccc2)c(=O)n1O | 0 |
O=c1ccn(Cc2ccccc2)c(=S)[nH]1 | 0 |
O=c1[nH]c2cnn(-c3ccccc3)c2c(=O)n1OS(=O)(=O)c1ccccc1 | 0 |
O=c1[nH]c2c(cnn2-c2ccccc2)c(=O)n1OS(=O)(=O)c1ccccc1 | 0 |
N=c1ncn(C(N)=O)[nH]1 | 0 |
COc1ccc(C(=O)C(Br)=CC(=O)O)cc1 | 0 |
O=[N+]([O-])c1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
C=CCN(CC=C)c1nc(Cl)nc(Cl)n1 | 0 |
O=S(=O)(ON=C1C=CC(=NOS(=O)(=O)c2ccccc2)C=C1)c1ccccc1 | 0 |
O=Nc1ccc(N(CCO)CCO)cc1 | 0 |
Cc1cc2c(cc1C)C(=O)C(=O)N2 | 0 |
CCCCNC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCCCC)cc(C4N=CCN4)c3)cc2)cc(C2=NCCN2)c1 | 1 |
CCOC(=O)c1[nH]c2c(OCC)nc(OCC)nc2c1Br | 0 |
Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1 | 0 |
NCC1OC(n2cnc3c(N)ncnc32)CC1O | 0 |
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4 | 0 |
Oc1nc2ccc3nc(O)c4ccc1c2c34 | 0 |
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