
 BDBM50060603

 41 44  0  0  0  0  0  0  0  0999 V2000
   -1.3924    7.2834    0.8763 C   0  0  0  0  0
   -1.2896    5.9456    1.6116 C   0  0  0  0  0
   -1.7510    4.9543    0.5531 C   0  0  0  0  0
   -2.3413    3.6457    1.0913 C   0  0  0  0  0
   -1.9554    3.1190    2.1320 O   0  0  0  0  0
   -3.2372    3.0213    0.2105 N   0  0  0  0  0
   -3.4030    3.5648   -1.1539 C   0  0  0  0  0
   -3.4963    5.0981   -1.1788 C   0  0  0  0  0
   -4.0933    5.7190   -2.0515 O   0  0  0  0  0
   -2.7509    5.6989   -0.1911 N   0  0  0  0  0
   -2.6428    7.1277    0.0171 C   0  0  0  0  0
   -3.6302    1.6390    0.5117 C   0  0  0  0  0
   -4.7490    1.5657    1.5538 C   0  0  0  0  0
   -5.9734    1.0924    0.7966 C   0  0  0  0  0
   -5.4850    0.4227   -0.3748 N   0  0  0  0  0
   -4.1780    0.8089   -0.6572 C   0  0  0  0  0
   -3.6054    0.6234   -1.7209 O   0  0  0  0  0
   -6.4623    0.3547   -1.4636 C   0  0  0  0  0
   -7.1526    1.7186   -1.5281 C   0  0  0  0  0
   -7.0670    2.4019    0.1710 S   0  0  0  0  0
   -7.4606   -0.7973   -1.2741 C   0  0  0  0  0
   -8.6074   -0.7964   -1.7106 O   0  0  0  0  0
   -6.9358   -1.9378   -0.7286 N   0  0  0  0  0
   -1.4483    8.1409    1.5515 H   0  0  0  0  0
   -0.5146    7.4139    0.2314 H   0  0  0  0  0
   -1.9608    5.9414    2.4791 H   0  0  0  0  0
   -0.2756    5.7388    1.9661 H   0  0  0  0  0
   -0.9324    4.7059   -0.1344 H   0  0  0  0  0
   -4.3422    3.1960   -1.5708 H   0  0  0  0  0
   -2.5558    3.2458   -1.7676 H   0  0  0  0  0
   -3.5415    7.4557    0.5500 H   0  0  0  0  0
   -2.5760    7.6616   -0.9352 H   0  0  0  0  0
   -2.7453    1.1101    0.8911 H   0  0  0  0  0
   -4.9084    2.4925    2.1155 H   0  0  0  0  0
   -4.4771    0.7954    2.2878 H   0  0  0  0  0
   -6.5744    0.3978    1.3915 H   0  0  0  0  0
   -5.9537    0.1527   -2.4143 H   0  0  0  0  0
   -8.1874    1.6852   -1.8778 H   0  0  0  0  0
   -6.5918    2.3989   -2.1766 H   0  0  0  0  0
   -5.9430   -2.0259   -0.5518 H   0  0  0  0  0
   -7.5202   -2.7632   -0.6986 H   0  0  0  0  0
  1 11  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
M  END

>  <Chemical Name>
BDBM50060603

>  <PubChem CID>
44346094

>  <Formula>
C14H18N4O4S

>  <Molecular Weight>
338.382000

>  <IUPAC Name>
(3S,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)C3C[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-DUFLWWROSA-N

