
 CHEMBL3898250

 45 47  0  0  0  0  0  0  0  0999 V2000
   -0.0990    0.5144   -0.5374 C   0  0  0  0  0
   -1.0949   -0.5684   -0.1175 C   0  0  0  0  0
   -2.3548    0.0449    0.3272 N   0  0  0  0  0
   -2.1496    0.8255    1.5755 C   0  0  0  0  0
   -0.8947    1.6709    1.5661 C   0  0  0  0  0
   -0.6943    2.6100    2.5906 C   0  0  0  0  0
    0.4353    3.4313    2.5832 C   0  0  0  0  0
    1.3726    3.3246    1.5541 C   0  0  0  0  0
    1.1890    2.3868    0.5345 C   0  0  0  0  0
    0.0659    1.5455    0.5411 C   0  0  0  0  0
   -3.3837   -1.0063    0.5115 C   0  0  0  0  0
   -4.7833   -0.4220    0.7817 C   0  0  0  0  0
   -5.8422   -1.5242    0.9706 C   0  0  0  0  0
   -6.1069   -2.3690   -0.3270 C   0  0  0  0  0
   -7.5819   -2.2311   -0.5605 C   0  0  0  0  0
   -8.1797   -1.4141    0.3544 C   0  0  0  0  0
   -7.1955   -0.9498    1.2867 C   0  0  0  0  0
   -7.4360   -0.2272    2.2420 O   0  0  0  0  0
   -9.5471   -1.1378    0.3120 C   0  0  0  0  0
  -10.3155   -1.7208   -0.7092 C   0  0  0  0  0
   -9.7037   -2.5631   -1.6593 C   0  0  0  0  0
   -8.3233   -2.8206   -1.5868 C   0  0  0  0  0
  -10.6639   -3.2882   -2.9354 Cl  0  0  0  0  0
    1.7478   -0.6693    3.3590 Cl  0  0  0  0  0
   -0.4170    1.0274   -1.4707 H   0  0  0  0  0
    0.8690    0.0006   -0.7274 H   0  0  0  0  0
   -1.2539   -1.2377   -0.9923 H   0  0  0  0  0
   -0.6634   -1.1781    0.7088 H   0  0  0  0  0
   -2.1146    0.1655    2.4712 H   0  0  0  0  0
   -3.0037    1.5272    1.6777 H   0  0  0  0  0
   -1.4224    2.7120    3.3858 H   0  0  0  0  0
    0.5804    4.1572    3.3735 H   0  0  0  0  0
    2.2448    3.9648    1.5494 H   0  0  0  0  0
    1.9290    2.3033   -0.2524 H   0  0  0  0  0
   -3.0947   -1.6886    1.3434 H   0  0  0  0  0
   -3.4458   -1.6155   -0.4160 H   0  0  0  0  0
   -5.0776    0.2495   -0.0550 H   0  0  0  0  0
   -4.7596    0.1702    1.7196 H   0  0  0  0  0
   -5.5603   -2.1872    1.8187 H   0  0  0  0  0
   -5.5939   -1.9522   -1.2200 H   0  0  0  0  0
   -5.8164   -3.4305   -0.1745 H   0  0  0  0  0
  -10.0067   -0.4894    1.0462 H   0  0  0  0  0
  -11.3777   -1.5200   -0.7630 H   0  0  0  0  0
   -7.8412   -3.4631   -2.3127 H   0  0  0  0  0
    0.9596   -1.3978    2.5007 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 22  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 44  1  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3898250

>  <PubChem CID>
134133604

>  <Formula>
C20H21Cl2NO

>  <Molecular Weight>
362.294000

>  <IUPAC Name>
5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CC2=CC=CC=C21)CCC3CC4=C(C3=O)C=CC(=C4)Cl.Cl

>  <Isomeric SMILES>
C1CN(CC2=CC=CC=C21)CCC3CC4=C(C3=O)C=CC(=C4)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C20H20ClNO.ClH/c21-18-5-6-19-17(12-18)11-15(20(19)23)8-10-22-9-7-14-3-1-2-4-16(14)13-22;/h1-6,12,15H,7-11,13H2;1H

>  <InChI Key>
CDKCTEJHUVKKNR-UHFFFAOYSA-N

