
 CHEMBL275025

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.2754    3.5920   -1.2925 C   0  0  0  0  0
    1.6310    3.9752   -0.7259 C   0  0  0  0  0
    2.5608    2.8811   -1.2163 C   0  0  0  0  0
    1.7056    1.6922   -1.1562 N   0  0  0  0  0
    0.4221    2.1368   -1.7246 C   0  0  0  0  0
    2.2307    0.5204   -1.8927 C   0  0  0  0  0
    3.4969   -0.1760   -1.2851 C   0  0  0  0  0
    3.8284   -1.4719   -2.0348 C   0  0  0  0  0
    3.0291   -2.6118   -1.8411 C   0  0  0  0  0
    3.3163   -3.8063   -2.5040 C   0  0  0  0  0
    4.4029   -3.8806   -3.3706 C   0  0  0  0  0
    5.2098   -2.7629   -3.5718 C   0  0  0  0  0
    4.9328   -1.5559   -2.9124 C   0  0  0  0  0
    5.8892   -0.3974   -3.0854 C   0  0  0  0  0
    5.3067    0.9123   -2.5686 C   0  0  0  0  0
    4.6800    0.7043   -1.2668 N   0  0  0  0  0
    5.3780    1.0719   -0.1264 C   0  0  0  0  0
    6.4878    1.6058   -0.1942 O   0  0  0  0  0
    4.7464    0.8364    1.2400 C   0  0  0  0  0
    5.0349   -0.5189    1.8472 C   0  0  0  0  0
    4.0784   -1.1188    2.6823 C   0  0  0  0  0
    4.3333   -2.3514    3.2954 C   0  0  0  0  0
    5.5564   -2.9941    3.0851 C   0  0  0  0  0
    6.5197   -2.3971    2.2695 C   0  0  0  0  0
    6.2647   -1.1647    1.6627 C   0  0  0  0  0
    5.9437   -4.5140    3.8090 Cl  0  0  0  0  0
    3.0976   -3.0167    4.3040 Cl  0  0  0  0  0
   -0.5081    3.7192   -0.5385 H   0  0  0  0  0
    0.0249    4.2235   -2.1522 H   0  0  0  0  0
    1.5881    3.9731    0.3707 H   0  0  0  0  0
    1.9536    4.9701   -1.0472 H   0  0  0  0  0
    2.8969    3.0945   -2.2383 H   0  0  0  0  0
    3.4262    2.8264   -0.5562 H   0  0  0  0  0
    0.4259    2.0896   -2.8214 H   0  0  0  0  0
   -0.4089    1.5256   -1.3587 H   0  0  0  0  0
    2.4111    0.7827   -2.9433 H   0  0  0  0  0
    1.4282   -0.2301   -1.9094 H   0  0  0  0  0
    3.2467   -0.4713   -0.2635 H   0  0  0  0  0
    2.1823   -2.5823   -1.1582 H   0  0  0  0  0
    2.6972   -4.6842   -2.3365 H   0  0  0  0  0
    4.6320   -4.8138   -3.8789 H   0  0  0  0  0
    6.0699   -2.8411   -4.2338 H   0  0  0  0  0
    6.8051   -0.6324   -2.5292 H   0  0  0  0  0
    6.1548   -0.2799   -4.1424 H   0  0  0  0  0
    6.0892    1.6766   -2.5174 H   0  0  0  0  0
    4.5468    1.2926   -3.2599 H   0  0  0  0  0
    3.6688    1.0242    1.1823 H   0  0  0  0  0
    5.1386    1.6045    1.9193 H   0  0  0  0  0
    3.1275   -0.6197    2.8618 H   0  0  0  0  0
    7.4793   -2.8818    2.1050 H   0  0  0  0  0
    7.0443   -0.7153    1.0481 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
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  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 16  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL275025

>  <PubChem CID>
14726012

>  <Formula>
C22H24Cl2N2O

>  <Molecular Weight>
403.347000

>  <IUPAC Name>
2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CCN(C1)CC2C3=CC=CC=C3CCN2C(=O)CC4=CC(=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
C1CCN(C1)CC2C3=CC=CC=C3CCN2C(=O)CC4=CC(=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C22H24Cl2N2O/c23-19-8-7-16(13-20(19)24)14-22(27)26-12-9-17-5-1-2-6-18(17)21(26)15-25-10-3-4-11-25/h1-2,5-8,13,21H,3-4,9-12,14-15H2

>  <InChI Key>
ATTHVGBIVYJECI-UHFFFAOYSA-N

