
 CHEMBL2337501

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.8810    0.3714    0.6970 C   0  0  0  0  0
    2.3820    0.3680    0.5364 C   0  0  0  0  0
    3.1370    1.5542    0.3485 C   0  0  0  0  0
    4.5559    1.4724    0.1862 C   0  0  0  0  0
    5.1724    0.2078    0.2171 C   0  0  0  0  0
    4.4114   -0.9468    0.4278 C   0  0  0  0  0
    3.0339   -0.8672    0.5792 C   0  0  0  0  0
    6.6589    0.0693    0.0636 C   0  0  0  0  0
    7.3633   -0.2239    1.3753 C   0  0  0  0  0
    8.7758   -0.0107    1.0760 N   0  0  0  0  0
    8.7509    1.2406    0.3138 C   0  0  0  0  0
    7.4198    1.2859   -0.4673 C   0  0  0  0  0
    6.7503    2.5603   -0.2872 N   0  0  0  0  0
    5.4238    2.6834    0.0040 C   0  0  0  0  0
    4.9487    3.8018    0.0861 O   0  0  0  0  0
    2.2969    3.1150    0.3098 Cl  0  0  0  0  0
    1.4648   -2.6769   -2.1353 Cl  0  0  0  0  0
    0.4226    1.3768    0.6553 H   0  0  0  0  0
    0.6126   -0.0807    1.6744 H   0  0  0  0  0
    0.4252   -0.2349   -0.1141 H   0  0  0  0  0
    4.8915   -1.9172    0.4632 H   0  0  0  0  0
    2.4675   -1.7776    0.7296 H   0  0  0  0  0
    6.8993   -0.7659   -0.6341 H   0  0  0  0  0
    7.1595   -1.2470    1.7580 H   0  0  0  0  0
    7.0508    0.5138    2.1524 H   0  0  0  0  0
    9.0945   -0.7818    0.4415 H   0  0  0  0  0
    8.7775    2.0704    1.0550 H   0  0  0  0  0
    9.6374    1.3519   -0.3486 H   0  0  0  0  0
    7.6060    1.1482   -1.5561 H   0  0  0  0  0
    7.2906    3.4196   -0.4749 H   0  0  0  0  0
    0.7580   -2.7550   -0.9575 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4 14  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 21  1  0  0  0
  7 22  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 17 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2337501

>  <PubChem CID>
69059486

>  <Formula>
C12H14Cl2N2O

>  <Molecular Weight>
273.157000

>  <IUPAC Name>
(3aR,9bS)-6-chloro-7-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C(C2=C(C=C1)C3CNCC3NC2=O)Cl.Cl

>  <Isomeric SMILES>
CC1=C(C2=C(C=C1)[C@H]3CNC[C@@H]3NC2=O)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C12H13ClN2O.ClH/c1-6-2-3-7-8-4-14-5-9(8)15-12(16)10(7)11(6)13;/h2-3,8-9,14H,4-5H2,1H3,(H,15,16);1H/t8-,9+;/m1./s1

>  <InChI Key>
ATRDWUIBOZSQLL-RJUBDTSPSA-N

