
 CHEMBL2337496

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.9404    0.0784   -0.0462 C   0  0  0  0  0
    2.4405    0.0643   -0.0282 C   0  0  0  0  0
    3.1730    1.2531   -0.0592 C   0  0  0  0  0
    4.5765    1.2425   -0.0255 C   0  0  0  0  0
    5.2722    0.0229    0.0390 C   0  0  0  0  0
    4.5350   -1.1836    0.0424 C   0  0  0  0  0
    3.1289   -1.1491    0.0178 C   0  0  0  0  0
    5.2178   -2.5255    0.0730 C   0  0  0  0  0
    5.2942   -3.1628    1.4573 C   0  0  0  0  0
    6.3208   -4.2084    1.3406 N   0  0  0  0  0
    7.2549   -3.7611    0.2874 C   0  0  0  0  0
    6.6799   -2.4835   -0.3438 C   0  0  0  0  0
    7.3445   -1.2891    0.1382 N   0  0  0  0  0
    6.7637   -0.0460    0.1508 C   0  0  0  0  0
    7.4896    0.9307    0.2875 O   0  0  0  0  0
    5.3303    2.7983   -0.0898 Cl  0  0  0  0  0
    0.5478    1.1000   -0.0788 H   0  0  0  0  0
    0.5490   -0.4021    0.8563 H   0  0  0  0  0
    0.5683   -0.4532   -0.9278 H   0  0  0  0  0
    2.6481    2.2063   -0.1051 H   0  0  0  0  0
    2.5639   -2.0809    0.0330 H   0  0  0  0  0
    4.6925   -3.2099   -0.6097 H   0  0  0  0  0
    4.3337   -3.5866    1.7696 H   0  0  0  0  0
    5.5992   -2.4400    2.2238 H   0  0  0  0  0
    5.8822   -5.0814    1.0455 H   0  0  0  0  0
    8.2548   -3.6093    0.7067 H   0  0  0  0  0
    7.3265   -4.5493   -0.4709 H   0  0  0  0  0
    6.7883   -2.4862   -1.4344 H   0  0  0  0  0
    8.3576   -1.2527    0.1510 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  2  0  0  0
  4 16  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 21  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL2337496

>  <PubChem CID>
11666237

>  <Formula>
C12H13ClN2O

>  <Molecular Weight>
236.699000

>  <IUPAC Name>
(3aR,9bS)-6-chloro-8-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC(=C2C(=C1)C3CNCC3NC2=O)Cl

>  <Isomeric SMILES>
CC1=CC(=C2C(=C1)[C@H]3CNC[C@@H]3NC2=O)Cl

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

>  <InChI Key>
ADPWZPGYQIBHOO-SCZZXKLOSA-N

