
 CHEMBL607228

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.3847    3.5035   -4.3404 C   0  0  0  0  0
    0.3232    2.4001   -3.2824 C   0  0  0  0  0
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   -1.6442    1.5248   -1.8580 C   0  0  0  0  0
   -0.9535    0.7610   -1.1886 O   0  0  0  0  0
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   -3.1341    3.5849   -3.3273 C   0  0  0  0  0
   -3.7452    4.5205   -3.8304 O   0  0  0  0  0
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   -4.5103   -0.0396   -1.0262 C   0  0  0  0  0
   -4.2269   -0.7916   -1.9471 O   0  0  0  0  0
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   -7.5932    0.8148   -1.6758 C   0  0  0  0  0
   -7.1935    2.1586   -0.5006 S   0  0  0  0  0
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   -9.1220   -1.2277   -0.2895 O   0  0  0  0  0
   -7.2934   -2.0418    0.7366 N   0  0  0  0  0
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   -6.2968   -2.2132    0.6992 H   0  0  0  0  0
   -7.8806   -2.6659    1.2747 H   0  0  0  0  0
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  1 25  1  0  0  0
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  2 27  1  0  0  0
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  3  4  1  0  0  0
  3 28  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL607228

>  <PubChem CID>
10246513

>  <Formula>
C14H18N4O4S

>  <Molecular Weight>
338.382000

>  <IUPAC Name>
(3S,6R,7aR)-6-[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxamide

>  <XlogP>
-1.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2C(=O)N(CC(=O)N2C1)C3CC4N(C3=O)C(CS4)C(=O)N

>  <Isomeric SMILES>
C1C[C@H]2C(=O)N(CC(=O)N2C1)[C@@H]3C[C@@H]4N(C3=O)[C@H](CS4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C14H18N4O4S/c15-12(20)9-6-23-11-4-8(14(22)18(9)11)17-5-10(19)16-3-1-2-7(16)13(17)21/h7-9,11H,1-6H2,(H2,15,20)/t7-,8+,9+,11+/m0/s1

>  <InChI Key>
CKWXMNDKAZLYMW-YSSBGUOXSA-N

