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HMGCR_1K

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SMILES
stringlengths
18
159
label
int64
0
2
CC(C)c1c(\C=C\[C@H](O)C[C@@H](O)CC([O-])=O)c(cn1C1CCCCC1)-c1ccc(F)cc1
0
[Na+].CC(C)c1c(\C=C\[C@H](O)C[C@@H](O)CC([O-])=O)c(cn1C1CCCCC1)-c1ccc(F)cc1
0
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)NCc1ccc(cc1)C#N)-c1ccccc1)-c1ccc(F)cc1
0
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)Nc1cccc(c1)C(=O)N(C)C)-c1ccc(F)cc1)-c1ccc(F)cc1
0
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c2CCCN(c3ccccc3)C(=O)c12)-c1ccc(F)cc1
0
COC(=O)C[C@H](O)C[C@H](O)\C=C\n1c(C(C)C)c(Br)c(c1-c1ccc(F)cc1)-c1ccc(F)cc1
0
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)Nc1ccc(cc1)C(O)=O)-c1ccccc1)-c1ccc(F)cc1
0
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)Nc1ccc(cc1)C(N)=O)-c1ccccc1)-c1ccc(F)cc1
0
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)Nc1ccc(O)cc1)-c1ccccc1)-c1ccc(F)cc1
0
CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)c1nnnn1C
0
COC(=O)C[C@H](O)C[C@H](O)\C=C\n1c(cc(c1-c1ccc(F)cc1)-c1cccc(Br)c1)C(C)C
0
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)NCc1cc(C)n(C)n1)-c1ccccc1)-c1ccc(F)cc1
0
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)Nc1cccc(O)c1)-c1ccc(F)cc1)-c1ccc(F)cc1
0
COCc1ccc(CNC(=O)c2c(c(c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)n2C(C)C)-c2ccc(F)cc2)-c2ccccc2)cc1
0
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)NCc1ccccn1)-c1ccccc1)-c1ccc(F)cc1
0
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)NCc1ccccc1)-c1ccccc1)-c1ccc(F)cc1
0
COc1ccc(CNC(=O)c2c(c(c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)n2C(C)C)-c2ccc(F)cc2)-c2ccccc2)cc1
0
CCn1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(C)c1C(=O)NCc1ccc(cc1)C([O-])=O)-c1ccc(F)cc1
0
CC(C)c1nc(Nc2nnnn2C)nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O
0
CC(C)c1nc(Nc2cc(nn2C)C(O)=O)nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O
0
CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(Oc2c(F)cc(F)cc2F)O1)N(C)S(C)(=O)=O
0
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](CCC(=O)C[C@@H](O)CC(O)=O)C12
0
CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1)C1CCCCC1
0
CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccc(F)cc1
0
CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(OCC=C)O1)OCc1ccccc1)-c1ccccc1
0
CC(C)c1nc(cc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)C(C)(C)C
0
[Na+].CC(C)c1nc(cc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)C(C)(C)C
0
COc1ccccc1CNC(=O)c1nn(c(OC[C@@H](O)C[C@@H](O)CC(O)=O)c1C(C)C)-c1ccc(F)cc1
0
COC1C[C@@H](C[C@H](O1)\C=C\c1c(nc(nc1-c1ccc(F)cc1)N(C)S(C)(=O)=O)C(C)C)OCc1ccccc1
0
Cn1nnnc1C(\C=C\[C@@H]1C[C@@H](O)CC(=O)O1)=C(c1ccc(F)cc1)c1ccc(F)cc1
0
Cc1cc(C)cc(c1)-c1nc(n(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(F)(F)F
0
CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)n(nc1C(=O)NCc1ccc(cc1)C(=O)N(C)C)-c1ccc(F)cc1
0
O[C@@H]1C[C@H](OC(=O)C1)\C=C\c1c(Cl)cc(Cl)cc1-c1ccc(Cl)c(Cl)c1
0
CC(C)c1nc2ccc(Cl)cc2c(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1
0
CC(C)c1c(OC[C@@H](O)C[C@@H](O)CC(O)=O)n(nc1C(=O)NCc1ccccn1)-c1ccc(F)cc1
0
COC(=O)C[C@H](O)C[C@H](O)\C=C\n1c(cc(c1-c1ccccc1)-c1ccc(F)cc1)C(C)C
0
CC(C)c1c(Br)c(Br)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O
0
[Na+].CC(C)c1c(Br)c(Br)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O
0
CC(C)c1sc(c(c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1)-c1ccccc1
0
CCCc1c(nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)C(=O)NCc1ccccc1
0
CC(C)c1sc(C(C)C)c(c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
0
OC(COc1c(Cl)cc(Cl)cc1CC1CCCCC1)C[C@@H](O)CC([O-])=O
0
C[C@@H]1C[C@H](OCc2ccccc2)[C@@H]2[C@@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1
0
C[C@@H]1C[C@H](OC(=O)C=C(C)C)C2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1
0
CNS(=O)(=O)c1c(C(C)C)n(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c1-c1ccc(F)cc1)-c1ccc(F)cc1
0
Cc1ccc(CC2CCCc3c2nn(c3\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c2ccc(F)cc2)cc1
0
O[C@H](C[C@H](O)\C=C\c1c2CCCC(Cc3cccc4ccccc34)c2nn1-c1ccc(F)cc1)CC([O-])=O
0
COc1ccc(CC2CCCc3c2nn(c3\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c2ccc(F)cc2)cc1
0
CC(C)c1c(Cl)c(Cl)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
0
CC(C)c1c(Br)c(Br)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
0
Cc1cc(F)ccc1C(=C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1nnnn1C)c1ccc(F)cc1C
0
Cc1cc(ccc1F)-c1cc(Cl)cc(Cl)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1
0
Cc1cccc(c1)-c1nc(n(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(F)(F)F
0
CC(C)c1cc(SC(C)(C)Sc2cc(C(C)C)c(OCC(O)C[C@@H](O)CC([O-])=O)c(c2)-c2ccc(F)cc2)cc(c1[O-])-c1ccc(F)cc1
0
CCn1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(C)c1C(N)=O)-c1ccc(F)cc1
0
CC[C@H](C)C(=O)O[C@H]1C[C@H](C[C@@H]2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12)\C=C/C
0
Cc1cc(ccc1F)-c1cccc(Cl)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1
0
O[C@@H]1C[C@H](OC(=O)C1)\C=C\c1c(nc(cc1-c1ccc(F)cc1)-c1ccccc1)C1CCCCC1
0
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
0
Cc1cc(cc(C)c1F)-c1c(nc(n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)C(F)(F)F)-c1ccc(F)cc1
0
O[C@H](CCn1c(nc(c1-c1ccc(F)cc1)-c1ccccc1)C(F)(F)F)C[C@@H](O)CC([O-])=O
0
CC(C)c1c(OC[C@@H](O)C[C@@H](O)CC(O)=O)n(nc1C(=O)N(C)Cc1cccc(c1)C(F)(F)F)-c1ccc(F)cc1
0
COCc1cccc(CNC(=O)c2nn(c(OC[C@@H](O)C[C@@H](O)CC(O)=O)c2C(C)C)-c2ccc(F)cc2)c1
0
CC(C)c1nn(c(c1CC[C@H]1C[C@H](O)CC(=O)O1)-c1ccc(F)cc1)-c1ccc(F)cc1
0
O[C@@H]1CC(CCc2c(Cl)cc(Cl)c3ccc(Cl)cc23)OC(=O)C1
0
CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CCC(=O)C[C@@H](O)CC(O)=O)C12
0
CC(C)c1nc2ccccc2c(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1
0
Cc1cc(cc(C)c1F)-c1nc(n(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(F)(F)F
0
CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(c1ccon1)S(C)(=O)=O
0
O[C@@H]1CC(CCc2c(Cl)cc(Cl)c3cc(Cl)ccc23)OC(=O)C1
0
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C(=O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
0
Cc1c(CCC(O)C[C@@H](O)CC([O-])=O)c(cn1-c1ccccc1)-c1ccc(F)cc1
0
CC(C)c1nn(c(c1CC[C@H]1C[C@H](O)CC(=O)O1)-c1ccc(F)cc1)-c1ccccc1
0
CCC(C)(C)C(=O)O[C@H]1CC(C)(C)O[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
0
COc1cccc(CC2CCCc3c2nn(c3\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c2ccc(F)cc2)c1
0
Cc1cc(F)ccc1-c1cc(Cl)cc(Cl)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1
0
CC(C)c1nc(cc(-c2ccc(cc2)C(F)(F)F)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1
0
O[C@@H]1C[C@H](OC(=O)C1)\C=C\c1c(Cl)cc(Cl)cc1-c1ccc(Cl)cc1
0
C[C@@H]1C[C@H](OC(=O)Nc2ccc(cc2)C#C)[C@@H]2[C@@H](CC[C@@H]3C[C@H](CC(=O)O3)O[Si](C)(C)C(C)(C)C)[C@@H](C)C=CC2=C1
0
C[C@@H]1C[C@H](OC(=O)c2ccc(F)cc2)C2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1
0
CC(C)c1c(OC[C@@H](O)C[C@@H](O)CC(O)=O)n(nc1C(=O)N(C)Cc1cccc(C)c1)-c1ccc(F)cc1
0
O[C@@H]1C[C@H](OC(=O)C1)\C=C\c1c(Cl)cc(Cl)cc1-c1cc(Cl)cc(Cl)c1
0
CC(C)c1c(OC[C@@H](O)C[C@@H](O)CC(O)=O)n(nc1C(=O)N(C)Cc1ccc(C)cc1)-c1ccc(F)cc1
0
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2c1c(=O)n(Cc1cccc(F)c1)c1ccccc21
0
Cc1cc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1
0
[Na+].Cc1cc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1
0
O[C@H](CCn1c(nc(c1-c1ccc(F)cc1)-c1ccc(F)cc1)C(F)(F)F)C[C@@H](O)CC([O-])=O
0
Cc1cc(C)cc(c1)-c1c(nc(n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)C(F)(F)F)-c1ccc(F)cc1
0
COc1ccc(cc1)-n1nc(C(C)C)c(CC[C@H]2C[C@H](O)CC(=O)O2)c1-c1ccc(F)cc1
0
C[C@@H]1C[C@H](OC(=O)C2CC2)C2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1
0
CC(C)c1ccc(CC2CCCc3c2nn(c3\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c2ccc(F)cc2)cc1
0
CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12
0
CC(C)c1nn(c(c1CCC(O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1)-c1ccccc1
0
CC(C)c1nn(c(c1CC[C@H]1C[C@H](O)CC(=O)O1)-c1ccc(F)cc1)-c1ccc(C)cc1
0
CCc1nc(cc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1
0
CC(C)c1c(C(=O)OCc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1
0
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
0
O[C@H](CCn1c(nc(c1-c1cccc(Cl)c1)-c1ccc(F)cc1)C(F)(F)F)C[C@@H](O)CC([O-])=O
0
COc1cc(CN(C)C(=O)c2nn(c(OC[C@@H](O)C[C@@H](O)CC(O)=O)c2C(C)C)-c2ccc(F)cc2)cc(OC)c1
0
Cc1ccc(cc1)-c1nc(n(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(F)(F)F
0
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HMGCR_1K

  • This dataset consists of ~1K HMGCR inhibitors downloaded from bindingDB.org.
  • Each molecule with a Na counterion has been duplicated without the counterion.
  • Molecules have been classified accordin to IC50 values into 3 classes: < 50 nM, <500 nM, > 500 nM.
Downloads last month
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Size of downloaded dataset files:
69.7 kB
Size of the auto-converted Parquet files:
21.5 kB
Number of rows:
929