Ketcher 04172412012D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -2.5000    2.5981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    2.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    1.2321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    0.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
 14 15  1  0     0  0
  8 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 18  1  0     0  0
 16 24  2  0     0  0
  7 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 27  1  0     0  0
 31 32  1  0     0  0
 25 33  2  0     0  0
  6 34  2  0     0  0
 34  2  1  0     0  0
M  END
> <ID>
CHEBI:230488

> <NAME>
AGI-5198

> <DEFINITION>
AGI-5198 (IDH-C35) is a potent and selective mutant IDH1 R132H inhibitor

> <STAR>
2

> <SYNONYM>
IDH-C35

> <FORMULA>
C27H31FN4O2

> <MASS>
462.569

> <MONOISOTOPIC_MASS>
462.24310

> <CHARGE>
0

> <SMILES>
FC1=CC=CC(N(C(C2=CC=CC=C2C)C(NC3CCCCC3)=O)C(CN4C=CN=C4C)=O)=C1

> <INCHI>
InChI=1S/C27H31FN4O2/c1-19-9-6-7-14-24(19)26(27(34)30-22-11-4-3-5-12-22)32(23-13-8-10-21(28)17-23)25(33)18-31-16-15-29-20(31)2/h6-10,13-17,22,26H,3-5,11-12,18H2,1-2H3,(H,30,34)

> <INCHIKEY>
FNYGWXSATBUBER-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1355326-35-0

$$$$