
 CHEMBL1813101

 51 55  0  0  0  0  0  0  0  0999 V2000
   -0.3946   -0.0531    1.4182 C   0  0  0  0  0
    0.6332    1.0822    1.2796 C   0  0  0  0  0
    1.8556    0.5707    0.6666 N   0  0  0  0  0
    1.7572   -0.2435   -0.5354 C   0  0  0  0  0
    0.6663   -1.3212   -0.4082 C   0  0  0  0  0
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   -1.5601   -0.2153   -0.7172 C   0  0  0  0  0
   -2.2643    0.7387   -0.3991 O   0  0  0  0  0
   -1.7065   -0.9175   -1.8974 N   0  0  0  0  0
   -2.6317   -0.4724   -2.8839 C   0  0  0  0  0
   -3.6371   -1.3546   -3.3193 C   0  0  0  0  0
   -4.6011   -0.9428   -4.2387 C   0  0  0  0  0
   -4.5440    0.3470   -4.7482 C   0  0  0  0  0
   -3.5326    1.2238   -4.3787 C   0  0  0  0  0
   -2.5693    0.8144   -3.4539 C   0  0  0  0  0
   -1.2484    1.8969   -3.1610 Cl  0  0  0  0  0
   -5.4685    0.7450   -5.6311 F   0  0  0  0  0
   -3.7374   -2.9668   -2.6984 Cl  0  0  0  0  0
    3.1342   -0.8841   -0.5535 C   0  0  0  0  0
    3.4911   -1.7117   -1.3830 O   0  0  0  0  0
    3.8441   -0.4328    0.5347 N   0  0  0  0  0
    3.0436    0.3401    1.3441 C   0  0  0  0  0
    3.2877    0.7111    2.4810 O   0  0  0  0  0
    5.1227   -0.9394    0.9304 C   0  0  0  0  0
    6.2559   -1.0734   -0.0451 C   0  0  0  0  0
    6.3400   -0.0341    1.0423 C   0  0  0  0  0
    7.2691   -0.1917    2.2264 C   0  0  0  0  0
    8.4733   -0.9135    2.1576 C   0  0  0  0  0
    9.3221   -1.0304    3.2625 C   0  0  0  0  0
    8.9926   -0.4082    4.4621 C   0  0  0  0  0
    7.8134    0.3243    4.5564 C   0  0  0  0  0
    6.9622    0.4254    3.4516 C   0  0  0  0  0
   -0.0371   -0.8069    2.1297 H   0  0  0  0  0
   -1.3485    0.3336    1.7912 H   0  0  0  0  0
    0.8557    1.5236    2.2559 H   0  0  0  0  0
    0.2489    1.8664    0.6183 H   0  0  0  0  0
    1.6075    0.4172   -1.3941 H   0  0  0  0  0
    0.5053   -1.8048   -1.3764 H   0  0  0  0  0
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    5.0307   -1.7269    1.6761 H   0  0  0  0  0
    6.1156   -0.7206   -1.0611 H   0  0  0  0  0
    6.8425   -1.9818    0.0147 H   0  0  0  0  0
    6.2070    0.9953    0.7120 H   0  0  0  0  0
    8.7654   -1.3954    1.2279 H   0  0  0  0  0
   10.2421   -1.6031    3.1806 H   0  0  0  0  0
    9.6550   -0.4905    5.3196 H   0  0  0  0  0
    7.5532    0.8206    5.4876 H   0  0  0  0  0
    6.0427    1.0028    3.5449 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
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 19 21  1  0  0  0
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 27 28  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1813101

>  <PubChem CID>
56669674

>  <Formula>
C22H19Cl2FN4O3

>  <Molecular Weight>
477.317000

>  <IUPAC Name>
(8aS)-N-(2,6-dichloro-4-fluorophenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN2C(CN1C(=O)NC3=C(C=C(C=C3Cl)F)Cl)C(=O)N(C2=O)C4CC4C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN2[C@@H](CN1C(=O)NC3=C(C=C(C=C3Cl)F)Cl)C(=O)N(C2=O)[C@H]4C[C@@H]4C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C22H19Cl2FN4O3/c23-15-8-13(25)9-16(24)19(15)26-21(31)27-6-7-28-18(11-27)20(30)29(22(28)32)17-10-14(17)12-4-2-1-3-5-12/h1-5,8-9,14,17-18H,6-7,10-11H2,(H,26,31)/t14-,17+,18+/m1/s1

>  <InChI Key>
CEQYKGMKRAILAB-JLSDUUJJSA-N

