smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CN1CCN(C(=S)N(C(=O)c2ccco2)c2ccccc2)CC1 | 0 |
CN(C(=O)c1ccc(Cl)cc1)C(=S)N1CCN(c2ccccc2)CC1 | 0 |
CN(C(=O)c1cccs1)C(=S)N1CCN(c2ccccc2)CC1 | 0 |
CN(C(=O)c1ccco1)C(=S)N1CCN(c2ccccc2)CC1 | 0 |
O=C(c1ccc(Cl)cc1)N(C(=S)N1CCN(c2ccccc2)CC1)C1CCCCC1 | 0 |
O=C(c1cccs1)N(C(=S)N1CCN(c2ccccc2)CC1)C1CCCCC1 | 0 |
O=C(c1ccco1)N(C(=S)N1CCN(c2ccccc2)CC1)C1CCCCC1 | 0 |
O=C(c1ccc(Cl)cc1)N(C(=S)N1CCN(c2ccccc2)CC1)c1ccccc1 | 0 |
O=C(c1cccs1)N(C(=S)N1CCN(c2ccccc2)CC1)c1ccccc1 | 0 |
O=C(c1ccco1)N(C(=S)N1CCN(c2ccccc2)CC1)c1ccccc1 | 0 |
CN(C(=O)c1ccc(Cl)cc1)C(=S)N1CCN(c2ccccn2)CC1 | 0 |
CN(C(=O)c1cccs1)C(=S)N1CCN(c2ccccn2)CC1 | 0 |
CN(C(=O)c1ccco1)C(=S)N1CCN(c2ccccn2)CC1 | 0 |
O=C(c1ccc(Cl)cc1)N(C(=S)N1CCN(c2ccccn2)CC1)C1CCCCC1 | 0 |
O=C(c1cccs1)N(C(=S)N1CCN(c2ccccn2)CC1)C1CCCCC1 | 0 |
O=C(c1ccco1)N(C(=S)N1CCN(c2ccccn2)CC1)C1CCCCC1 | 0 |
O=C(c1ccc(Cl)cc1)N(C(=S)N1CCN(c2ccccn2)CC1)c1ccccc1 | 0 |
O=C(c1cccs1)N(C(=S)N1CCN(c2ccccn2)CC1)c1ccccc1 | 0 |
O=C(c1ccco1)N(C(=S)N1CCN(c2ccccn2)CC1)c1ccccc1 | 0 |
CN(C)CCSC(=Nc1ccccc1)n1cccc1 | 0 |
CN(C)CCSC(=Nc1ccccc1)N1CCCCC1 | 0 |
CN(C)CCSC(=Nc1ccccc1)N1C=COC=C1 | 0 |
CC(C)C1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1C1C(=O)N(c2ccccc2)C(=O)C13.[NaH] | 0 |
CCC1CCc2c(c(=O)oc3c2cc(OC)c2cccc(OC)c23)C1 | 1 |
Cc1ncc([N+](=O)[O-])n1CCNC(=O)CCC(=O)NCCCn1ccnc1[N+](=O)[O-] | 0 |
C[S+](C)C1(c2ccccc2)C(=O)c2ccccc2C1=O.O=S(O)(=[OH+])C(F)(F)F | 0 |
C[s+]1c2ccccc2c2ccccc21.O=S(O)(=[OH+])C(F)(F)F | 0 |
CC(C)(C)S(=O)OC12CC3CC(CC(C3)C1)C2 | 0 |
COC(=O)c1onc(C2OC(C)(C)OC2C(O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c1C(=O)OC | 0 |
C=CCNC(=S)N1c2ccccc2NC(=O)CC1C | 0 |
C=CCNC(=S)N1CC(C)C(=O)Nc2ccccc21 | 0 |
C=CCNC(=S)N1CC(C)C(=O)Nc2cc(Cl)ccc21 | 0 |
O=C1NC2(C=Cc3c(ccc4ccccc34)O2)Oc2ccccc21 | 0 |
COC(=O)C1(C)CCC2(C)CCC3(C)C4CCC56COC(O)(CCC5C4(C)CCC3(C)C2C1)C6C | 0 |
COC(=O)C1(C)CCC2(C)CCC3(C)C4CCC5(COC(C)=O)C(C)C(=O)CCC5C4(C)CCC3(C)C2C1 | 0 |
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OS(=O)(=O)O)C(C)(C)C5CCC43C)C2C1.[NaH] | 0 |
CC1(C)OCC(C2CC23SCCCS3)O1 | 0 |
COC(=O)c1c(C(=O)OC)c2cc(C(=O)c3ccccc3)ccn2c1Cl | 0 |
O=C1CC2(CC3CCCCCCCCCC(C3)C2)N1 | 0 |
CC=C(C)C(=O)OC1C(O)CC(c2ccc3c(c2O)C(=O)C2=C(O)C4(OC)C(=O)C(C(N)=O)=C(O)C(CC(=O)c5ccccc5O)C4CC2C3(C)OC)OC1C | 0 |
COc1ccc(CNc2cnc3cc(N)ccc3n2)cc1 | 0 |
Nc1ccc2nc(NCc3ccc(F)cc3)cnc2c1 | 0 |
C#CCN(Cc1ccc2nc(-c3ccccc3)c(N)nc2c1)c1cc(OC)c(OC)c(OC)c1 | 0 |
c1ccc(N2N=C(c3ccco3)CC2c2ccco2)cc1 | 0 |
Cc1ccc(C2CC(c3ccco3)=NN2c2ccccc2)o1 | 0 |
OCc1ccc(C2CC(c3ccco3)=NN2c2ccccc2)o1 | 0 |
Nc1nc(-c2ccco2)cc(-c2ccco2)n1 | 0 |
Cc1ccc(-c2cc(-c3ccco3)nc(N)n2)o1 | 0 |
Nc1nc(-c2ccco2)cc(-c2ccc(CO)o2)n1 | 0 |
Nc1ncnc2c1ncn2CC1COC(CO)O1 | 0 |
Cc1cn(CC2COC(CO)O2)c(=O)[nH]c1=O | 0 |
Nc1nc(O)c2ncn(CC3COC(CO)O3)c2n1 | 0 |
Nc1ncnc2c1ncn2CC1OC(CO)C(CO)O1 | 0 |
Nc1nc(O)c2ncn(CC3OC(CO)C(CO)O3)c2n1 | 0 |
Cc1cn(CC2OC(CO)C(CO)O2)c(=O)[nH]c1=O | 0 |
c1ccc(C2=NN3CN(N2)c2ccccc2OCCCOc2ccccc23)cc1 | 0 |
CCCN1CCC(=O)N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=S | 0 |
O=C1CCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=S)N1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 |
O=C1CCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=S)N1 | 0 |
Cc1cn(C2CC(O)C(COC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O2)c(=O)[nH]c1=O | 0 |
COc1ccc(C2CC(=O)N2)cc1 | 0 |
COc1ccc(C2CC(=O)NCCCCN2)cc1 | 0 |
COc1ccc(C2CC(=O)N3CCCC3N2)cc1 | 0 |
COc1ccc(C2CC(=O)NCCCCNCCCN2)cc1 | 0 |
COc1ccc(C2CC(=O)NCCCNCCCCNCCCN2)cc1 | 0 |
CCN(CC)Cc1cc(Nc2c3ccccc3nc3c2[nH]c2ccccc23)cc(CN(CC)CC)c1O.Cl | 0 |
CCN(CC)Cc1cc(Nc2c3ccccc3nc3c4ccccc4n(C)c23)cc(CN(CC)CC)c1O.Cl | 0 |
CCCCCCCCCCCCC(N=[N+]=[N-])C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O | 0 |
Cc1cn(C2CC(O)C(COC(=O)CCCCCCCCCCCN=[N+]=[NH2+])O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC(O)C(COC(=O)CCCCCCCCCCCBr)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC(O)C(COC(=O)CCCCCCCCCCBr)O2)c(=O)[nH]c1=O | 0 |
O=C1CC2(CCC3=C(O2)c2ccccc2NC(=O)C3)C(=O)c2ccccc2N1 | 0 |
O=C1CC2C(c3ccccc3)C3C(=O)c4ccccc4NC(=O)C3C2(O)c2ccccc2N1 | 1 |
COC(=O)C1=C(C)C(=O)C2(CCCCCC2C(=O)OC)C1 | 0 |
COC(=O)C1CCCCCC2C(CO)=C(C)C(=O)C12 | 0 |
COC(=O)C1=C(C)C(=O)C2C(C(=O)OC)CCCCC12 | 0 |
CCC1=C(C(C)=O)C2CCCCCC(C(=O)OC)C2C1=O | 0 |
COC(=O)C1CCCC2C(CO)=C(C)C(=O)C12 | 0 |
CCC1=C(C(C)=O)C2CCCCC(C(=O)OC)C2C1=O | 0 |
CCN1CC2(C)CCC(O)C34C5CC6CCC(O)(C(CC23)C14)C5C6O | 0 |
CC(C(=O)N1C(=O)N(C(=O)C(C)C(O)c2ccccc2)C(c2ccccc2)C1c1ccccc1)C(O)c1ccccc1 | 0 |
CC(C(=O)N1C(=O)N(C(=O)C(C)C(O)c2ccccc2)C2CCCCC21)C(O)c1ccccc1 | 0 |
O=C1CCC(=O)N1Cc1ccccc1N=[N+]([O-])c1ccccc1CN1C(=O)CCC1=O | 0 |
CCN(CC)C(=O)C(C)n1cc(C)c(=O)[nH]c1=O | 0 |
CCN(CC)C(=O)CCn1ccc(=O)[nH]c1=O | 0 |
CCN(CC)C(=O)CCn1cc(F)c(=O)[nH]c1=O | 0 |
CN(CCN(C)C(=O)CCn1ccc(=O)[nH]c1=O)C(=O)CCn1ccc(=O)[nH]c1=O | 0 |
CN(CCN(C)C(=O)CCn1cc(F)c(=O)[nH]c1=O)C(=O)CCn1cc(F)c(=O)[nH]c1=O | 0 |
BrC1=CCC23CC=C(Br)C4CC2(COC3)CC1O4 | 0 |
CSc1sc(=S)sc1C(=O)N(C)c1ccccc1 | 0 |
CCOC(=O)c1ncn2c1[nH]c(=O)c1ccccc12 | 0 |
Cc1ccc(S(=O)(=O)OC(c2ccc(Cl)cc2Cl)C2OC(=O)c3ccccc32)cc1 | 0 |
Sc1ncc2c(n1)C1c3ccccc3C2c2ccccc21 | 0 |
COC(=O)C12CSCN1C(=O)C(C(C)=O)=NN2C(=O)C(OC)(c1ccccc1)C(F)(F)F | 0 |
CCCCCCCCCCCCCCCCOCC(COP(O)(=[OH+])OCC[n+]1ccc(N(C)C)cc1)OCC | 0 |
CC(=O)Nc1cc2c(s1)CCC1CC(=O)NN=C21 | 0 |
COc1ccccc1CNCCCCCNCCCCCCCCCCNCCCCCNCc1ccccc1OC.Cl | 0 |
CCCN(CCC)C1=Nc2ccccc2-n2cnnc2C1 | 0 |
Cn1c(=O)c2c(ncn2CCCCn2ccnc2[N+](=O)[O-])n(C)c1=O | 0 |
Cc1ccc(S(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 | 0 |
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