
 CHEMBL332740

 47 48  0  0  0  0  0  0  0  0999 V2000
    0.7113    1.3484    0.1854 C   0  0  0  0  0
    2.1604    1.5465    0.6398 C   0  0  0  0  0
    2.4423    0.6792    1.8664 C   0  0  0  0  0
    3.1122    1.2281   -0.5288 C   0  0  0  0  0
    4.6019    1.5172   -0.2596 C   0  0  0  0  0
    5.4312    1.0741   -1.4905 C   0  0  0  0  0
    5.0616    1.2501   -2.6478 O   0  0  0  0  0
    6.6675    0.5434   -1.1692 N   0  0  0  0  0
    7.6016    0.1936   -2.2282 C   0  0  0  0  0
    8.8759   -0.4756   -1.7119 C   0  0  0  0  0
    9.8892   -0.6062   -2.3903 O   0  0  0  0  0
    8.8048   -1.0210   -0.4602 N   0  0  0  0  0
    4.9298    2.9177    0.0718 N   0  0  0  0  0
    4.3071    4.0332   -0.6754 C   0  0  0  0  0
    4.2370    5.3050    0.1909 C   0  0  0  0  0
    3.3457    6.1410    0.0907 O   0  0  0  0  0
    5.3359    5.4527    1.0073 N   0  0  0  0  0
    5.5586    6.5484    1.9260 C   0  0  0  0  0
    7.0605    6.5062    2.1900 C   0  0  0  0  0
    7.4243    5.0363    1.9687 C   0  0  0  0  0
    6.5277    4.6494    0.8013 C   0  0  0  0  0
    6.1558    3.1626    0.7172 C   0  0  0  0  0
    6.9313    2.2597    1.0302 O   0  0  0  0  0
    0.4800    1.9952   -0.6679 H   0  0  0  0  0
    0.0121    1.5981    0.9902 H   0  0  0  0  0
    0.5267    0.3115   -0.1158 H   0  0  0  0  0
    2.2746    2.5971    0.9305 H   0  0  0  0  0
    2.4150   -0.3862    1.6141 H   0  0  0  0  0
    1.6977    0.8596    2.6491 H   0  0  0  0  0
    3.4237    0.9043    2.2944 H   0  0  0  0  0
    2.7805    1.7685   -1.4245 H   0  0  0  0  0
    3.0098    0.1649   -0.7894 H   0  0  0  0  0
    4.9244    0.8909    0.5818 H   0  0  0  0  0
    7.0644    0.8713   -0.2857 H   0  0  0  0  0
    7.8731    1.1113   -2.7588 H   0  0  0  0  0
    7.1027   -0.4930   -2.9208 H   0  0  0  0  0
    7.9115   -1.1690   -0.0103 H   0  0  0  0  0
    9.6016   -1.5605   -0.1466 H   0  0  0  0  0
    3.2808    3.7814   -0.9462 H   0  0  0  0  0
    4.8952    4.2348   -1.5760 H   0  0  0  0  0
    4.9870    6.3415    2.8369 H   0  0  0  0  0
    5.2237    7.4986    1.5006 H   0  0  0  0  0
    7.3261    6.8685    3.1868 H   0  0  0  0  0
    7.5831    7.1273    1.4517 H   0  0  0  0  0
    7.1862    4.4504    2.8645 H   0  0  0  0  0
    8.4859    4.8973    1.7441 H   0  0  0  0  0
    6.9772    4.9489   -0.1539 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
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 19 44  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL332740

>  <PubChem CID>
10663749

>  <Formula>
C15H24N4O4

>  <Molecular Weight>
324.381000

>  <IUPAC Name>
(2S)-2-[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(2-amino-2-oxoethyl)-4-methylpentanamide

>  <XlogP>
-0.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CC(C(=O)NCC(=O)N)N1CC(=O)N2CCCC2C1=O

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)NCC(=O)N)N1CC(=O)N2CCC[C@H]2C1=O

>  <InChI Std. ID>
InChI=1S/C15H24N4O4/c1-9(2)6-11(14(22)17-7-12(16)20)19-8-13(21)18-5-3-4-10(18)15(19)23/h9-11H,3-8H2,1-2H3,(H2,16,20)(H,17,22)/t10-,11-/m0/s1

>  <InChI Key>
DNVVWPSQSKLWQF-QWRGUYRKSA-N

