smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
C=CCC1C(=O)CC2(C)CC(=O)C(CC=C)C12C | 0 |
C=CCC1(C(=O)OC(C)(C)C)C(OC)=C(C(=O)OC(C)(C)C)C2C1C(C(=O)OC(C)(C)C)=C(OC)C2(CC=C)C(=O)OC(C)(C)C | 0 |
[O-]c1c2c(nn1-c1ccccc1)c1ccccc1c[n+]2Cc1ccccc1 | 0 |
O=C1CN(C(=O)c2ccccc2)Cc2[nH]c3ccccc3c21 | 0 |
O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1 | 0 |
CCOC(=O)C1C(=O)c2ccccc2CN1Cc1ccccc1.Cl | 0 |
COc1cc2c(cn1)[nH]c1ccccc12 | 0 |
COC(=O)c1cc2c3ccccc3n(C(C)=O)c2cn1 | 0 |
COc1ccc(Br)c(NN=C2CCCNC2=O)c1 | 0 |
CCOC(=O)C(Cc1c(C=O)[nH]c2ccccc12)(NC(=O)c1ccccc1)C(=O)OCC | 0 |
c1ccc(COc2ccc3[nH]c4c(ncc5[nH]c6ccccc6c54)c3c2)cc1 | 0 |
O=C(O)C1=C(O)C(C(=O)O)C23CCCCCCCCCCC12C(C(=O)O)C(O)=C3C(=O)O | 0 |
BrC1=CC=C2NC=CC3=CC=NC1C32 | 0 |
O=C(O)Cc1cc(O)nc2c1C(=O)CCC2 | 0 |
O=C(O)Cc1cc(O)nc2c1C(=NO)CCC2 | 0 |
COC(=O)Cc1cc(O)nc2c1C(=O)CCC2 | 0 |
COC(=O)C1C(=O)C(C(=O)OC)C2C(C(=O)OC)C(=O)C(C(=O)OC)C12 | 1 |
O=C1CC23CCCCCCCCCCC2(C1)CC(=O)C3 | 0 |
OC1(c2ccccc2)OC(C#Cc2ccccc2)(c2ccccc2)c2ccccc21 | 0 |
CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C(CC(OC(C)=O)C3=CCOC3=O)C(O)(CO)CCC12 | 0 |
O=C1OCc2c1cc1cc3c(cc1c2-c1ccc2c(c1)OCO2)OCO3.O=C1OCc2cc3cc4c(cc3c(-c3ccc5c(c3)OCO5)c21)OCO4 | 0 |
CCOC(C)=O.O=C1OC(=O)c2c1cc1cc3c(cc1c2-c1ccc2c(c1)OCO2)OCO3 | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCN)OC(=O)CCCN.O=C(O)C(F)(F)F | 0 |
O=S(=O)(c1ccccc1)c1ccccc1 | 1 |
O=S1(=O)c2ccccc2-c2ccccc21 | 0 |
Cc1ccc(S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 | 1 |
Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | 0 |
Cc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1.Cl | 0 |
CCc1cccc(C)c1NS(=O)(=O)c1ccccc1 | 0 |
CCc1cccc(C)c1NC(C)=O | 0 |
CCC(C)(C)NS(=O)(=O)c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)Nc2ccccc2C(C)(C)C)cc1 | 0 |
CC(C)(C)c1ccccc1NS(=O)(=O)c1ccccc1 | 0 |
Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1 | 0 |
CCc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 | 0 |
Cl.Nc1cc([As]=O)ccc1O | 1 |
N=C(N)NS(=O)(=O)c1ccc(NCCc2c3ccccc3nc3ccccc23)cc1 | 0 |
CC(Nc1ccc(S(=O)(=O)NC(=N)N)cc1)c1c2ccccc2nc2ccccc12 | 0 |
COc1cc(NS(C)(=O)=O)ccc1NCc1c2ccccc2nc2ccccc12 | 0 |
N=C(N)NCCCC(Nc1c2ccccc2nc2ccccc12)C(=O)O | 0 |
NC(=O)CCC(Nc1c2ccccc2nc2ccccc12)C(=O)O | 0 |
O=C(O)C(CS)Nc1c2ccccc2nc2ccccc12 | 0 |
CC(C)C(Nc1c2ccccc2nc2ccccc12)C(=O)O | 0 |
O=C(O)CNc1c2ccccc2nc2ccccc12 | 0 |
N=C(N)NCCCC(NCc1c2ccccc2nc2ccccc12)C(=O)O | 0 |
CC(C)C(NCc1c2ccccc2nc2ccccc12)C(=O)O | 0 |
O=C(O)C(CS)NCc1c2ccccc2nc2ccccc12 | 0 |
O=C(O)CNCc1c2ccccc2nc2ccccc12 | 0 |
COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(C=NNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc21 | 0 |
COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(C=NNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)c2ccccc21 | 0 |
COS(=O)(O)=[OH+].Cc1ccc(S(=O)(=O)NN=Cc2c3ccccc3[n+](C)c3ccccc23)cc1 | 0 |
COS(=O)(O)=[OH+].C[n+]1c2ccccc2cc2c(CNC(CCCNC(=N)N)C(=O)O)cccc21 | 0 |
COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(CNC(CCC(N)=O)C(=O)O)c2ccccc21 | 0 |
COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(CNC(CS)C(=O)O)c2ccccc21 | 0 |
CC(C)C(NCc1c2ccccc2[n+](C)c2ccccc12)C(=O)O.COS(=O)(O)=[OH+] | 0 |
COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(CNCC(=O)O)c2ccccc21 | 0 |
COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(CNc2ccc(S(=O)(=O)NC(=N)N)cc2)c2ccccc21 | 0 |
CN1C(=O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C | 0 |
CC(=O)OC1CCC2(C)C(=CCC3C4Cc5cnoc5NC4(C)CCC32)C1 | 0 |
CC(=O)OC1CCC2(C)C(=CCC3C4Cc5cn[nH]c5NC4(C)CCC32)C1 | 0 |
CC(=O)OC1CCC2(C)C(=CCC3C4Cc5cnn(-c6ccccc6)c5NC4(C)CCC32)C1 | 0 |
CC12CCC3C(CC=C4CC(O)CCC43C)C1Cc1cnn(-c3ccccc3)c1N2 | 0 |
CC12CCC3C(CCC4=CC(=O)CCC43C)C1Cc1cnn(-c3ccccc3)c1N2 | 0 |
CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1Cc1cnn(-c3ccccc3)c1N2 | 0 |
CC12CCC3C(CC=C4CC(O)CCC43C)C1Cc1cn[nH]c1N2 | 0 |
CC12CCC3C(CCC4=CC(=O)CCC43C)C1Cc1cn[nH]c1N2 | 0 |
CC12CCC3C(CC=C4CC(O)CCC43C)C1CC(C#N)C(=O)N2 | 0 |
CC12CCC3C(CCC4=CC(=O)CCC43C)C1CC(C#N)C(=O)N2 | 0 |
CC(=O)OC1CCC2C3CCC4Nc5[nH]ncc5CC4(C)C3CCC12C | 0 |
CC(=O)OC1CCC2C3CCC4Nc5c(cnn5-c5ccccc5)CC4(C)C3CCC12C | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4N=C5NOC=C5CC4(C)C3CCC12C | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4Nc5[nH]ncc5CC4(C)C3CCC12C | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4Nc5c(cnn5-c5ccccc5)CC4(C)C3CCC12C | 0 |
CC(=O)OC1CCC2(C)C(=CCC3C4Cc5cc6ccccc6nc5NC4(C)CCC32)C1 | 0 |
CCN(CC)c1ccc(N=C2C=CC(=C(C#N)C#N)c3ccccc32)c(C)c1 | 0 |
CN(C)c1ccc(N=C2C=CC(=C(C#N)C#N)c3ccccc32)cc1 | 0 |
CCN(CC)c1ccc(N=C2C=C(Cl)C(=O)c3ncccc32)c(C)c1 | 0 |
COc1ccc(SS(=O)(=O)c2ccc(OC)cc2)cc1 | 0 |
O=C1C=Cc2cc(Br)ccc2C12CCc1c(O)ccc3cc(Br)cc2c13 | 0 |
COC(=O)C1(C)C(OC)=CC(=O)C2C3CCCC3C21 | 0 |
CCC(C)CC(C)CC(C)C=C(C)C1=C(C)CC(C)(O)O1 | 0 |
COC(=O)Cc1c(C2(C)CCCC(C)(C)C2)ccc2c1C(=O)OC2 | 0 |
Cc1cc(O)cc2c1OC1(C)CCC3C(C)(CCC4C(C)(C)C(O)CCC43C)C1C2 | 0 |
COc1cc2cc[n+]3c(c2cc1OC)C(=O)c1ccccc1-3.OS(O)(=[OH+])=[OH+] | 0 |
CN1C=Nc2c(ncn2C2CCC(CO)O2)C1O | 0 |
CC(=NNC(N)=S)c1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O | 0 |
O=C(OC1CC(OC(=O)c2cc(O)c(O)c(O)c2)(C(=O)O)CC(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | 0 |
O=C(O)c1cc2c([nH]1)-c1cc(C(=O)O)c(C(=O)O)nc1C(=O)C2=O | 0 |
CN1C2(c3ccccc3)C(C(=O)c3ccccc3)=C(C(=O)c3ccccc3)C1(c1ccccc1)c1c(-c3ccccc3)sc(-c3ccccc3)c12 | 0 |
c1ccc(-c2sc(-c3ccccc3)c3c2C(c2ccccc2)c2c(-c4ccccc4)sc(-c4ccccc4)c2C3c2ccccc2)cc1 | 0 |
CCCCCCCCCCn1cccc1C=Cc1ccc(C=Cc2cccn2CCCCCCCCCC)cc1 | 0 |
O=C1C2C(C(=O)N1c1ccccc1)C1(c3ccccc3)SC2(c2ccccc2)c2c(-c3ccccc3)sc(-c3ccccc3)c21 | 0 |
CN1C2(c3ccccc3)c3c(-c4ccccc4)sc(-c4ccccc4)c3C1(c1ccccc1)C1C(=O)N(c3ccccc3)C(=O)C12 | 0 |
O=C(Cc1c(C(=O)Nc2ccccc2)sc(C(=O)Nc2ccccc2)c1CC(=O)Nc1ccccc1)Nc1ccccc1 | 0 |
CCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)CCC12C(c1ccc(OC)c(OC)c1)=Nc1ccccc12 | 0 |
O=C1OC(=O)C2C1C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 | 0 |
CCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)CCC12c1ccccc1NC2c1ccc(OC)c(OC)c1 | 0 |
Cc1ccc(S(=O)(=O)N2CCC3(C(C=Cc4ccccc4)=Nc4ccccc43)C2c2ccccc2)cc1 | 0 |
CCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)CCC12C(c1ccc(OC)cc1)NC1CCCCC12 | 0 |
CC(=O)C1(O)CC2(c3ccccc3)C(=O)C1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1 | 0 |
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