
 CHEMBL2337104

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.1799    0.0468   -0.9808 C   0  0  0  0  0
    2.6469   -0.0487   -0.6467 C   0  0  0  0  0
    3.3522    1.1434   -0.4320 C   0  0  0  0  0
    4.7132    1.1386   -0.0778 C   0  0  0  0  0
    5.3801   -0.0904    0.0283 C   0  0  0  0  0
    4.6947   -1.2964   -0.1922 C   0  0  0  0  0
    3.3248   -1.2918   -0.5229 C   0  0  0  0  0
    2.6404   -2.6172   -0.7129 C   0  0  0  0  0
    1.5206   -2.6821   -1.1794 O   0  0  0  0  0
    3.2730   -3.7651   -0.3322 N   0  0  0  0  0
    4.5412   -3.7441    0.3811 C   0  0  0  0  0
    5.4286   -2.6116   -0.1110 C   0  0  0  0  0
    5.8298   -3.1596   -1.4808 C   0  0  0  0  0
    6.0632   -4.5951   -1.2903 N   0  0  0  0  0
    5.4121   -4.9356   -0.0140 C   0  0  0  0  0
    5.4985    2.4260    0.1283 C   0  0  0  0  0
    7.0076    2.4769   -0.0685 C   0  0  0  0  0
    6.0880    2.9463   -1.1856 C   0  0  0  0  0
   -0.5753    1.1497    2.1433 Cl  0  0  0  0  0
    0.8257    1.1001   -1.0005 H   0  0  0  0  0
    0.5860   -0.4835   -0.2072 H   0  0  0  0  0
    0.9821   -0.3851   -1.9824 H   0  0  0  0  0
    2.8156    2.0681   -0.5491 H   0  0  0  0  0
    6.4378   -0.1089    0.2651 H   0  0  0  0  0
    2.7555   -4.6577   -0.4093 H   0  0  0  0  0
    4.3195   -3.7252    1.4704 H   0  0  0  0  0
    6.3455   -2.5440    0.5195 H   0  0  0  0  0
    6.7029   -2.6294   -1.9213 H   0  0  0  0  0
    4.9854   -3.0654   -2.1992 H   0  0  0  0  0
    7.0922   -4.7651   -1.1871 H   0  0  0  0  0
    4.8519   -5.8940   -0.0632 H   0  0  0  0  0
    6.2005   -5.0469    0.7672 H   0  0  0  0  0
    4.9758    3.2903    0.5945 H   0  0  0  0  0
    7.4367    1.4641   -0.1387 H   0  0  0  0  0
    7.3975    3.2069    0.6689 H   0  0  0  0  0
    6.3214    4.0305   -1.2663 H   0  0  0  0  0
    6.3995    2.2934   -2.0299 H   0  0  0  0  0
    0.7848    1.0053    1.9952 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4 16  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2337104

>  <PubChem CID>
69056262

>  <Formula>
C15H19ClN2O

>  <Molecular Weight>
278.780000

>  <IUPAC Name>
(3aR,9bS)-8-cyclopropyl-6-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=CC(=CC2=C1C(=O)NC3C2CNC3)C4CC4.Cl

>  <Isomeric SMILES>
CC1=CC(=CC2=C1C(=O)N[C@@H]3[C@@H]2CNC3)C4CC4.Cl

>  <InChI Std. ID>
InChI=1S/C15H18N2O.ClH/c1-8-4-10(9-2-3-9)5-11-12-6-16-7-13(12)17-15(18)14(8)11;/h4-5,9,12-13,16H,2-3,6-7H2,1H3,(H,17,18);1H/t12-,13+;/m1./s1

>  <InChI Key>
ACAMYMCETUSQBH-KZCZEQIWSA-N

