
 CHEMBL3314349

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.1626    0.8830    3.9325 C   0  0  0  0  0
    2.8644    0.8429    2.6633 N   0  0  0  0  0
    4.0186    0.1174    2.4281 C   0  0  0  0  0
    4.3846    0.3587    1.1046 C   0  0  0  0  0
    5.5357   -0.2653    0.5814 C   0  0  0  0  0
    6.2844   -1.1084    1.4053 C   0  0  0  0  0
    5.9195   -1.3265    2.7295 C   0  0  0  0  0
    4.7809   -0.7158    3.2655 C   0  0  0  0  0
    7.6859   -1.8839    0.7715 Cl  0  0  0  0  0
    3.4428    1.2753    0.5717 C   0  0  0  0  0
    2.4695    1.5323    1.5235 C   0  0  0  0  0
    1.3222    2.4295    1.4709 C   0  0  0  0  0
    0.9939    3.0732    2.4703 O   0  0  0  0  0
    0.5886    2.5522    0.2780 N   0  0  0  0  0
   -0.5719    3.4408    0.3203 C   0  0  0  0  0
   -0.8600    4.0628   -1.0409 C   0  0  0  0  0
   -0.9573    3.0124   -2.1134 C   0  0  0  0  0
   -0.2844    1.7895   -1.9567 C   0  0  0  0  0
    0.5096    1.4684   -0.7065 C   0  0  0  0  0
   -0.3560    0.8402   -2.9871 C   0  0  0  0  0
   -1.0736    1.1059   -4.1555 C   0  0  0  0  0
   -1.7366    2.3280   -4.3228 C   0  0  0  0  0
   -1.6682    3.2774   -3.2937 C   0  0  0  0  0
   -2.5270    2.6145   -5.5830 C   0  0  0  0  0
   -1.7226    2.5883   -6.8191 N   0  0  0  0  0
   -2.6049    2.7253   -7.9811 C   0  0  0  0  0
   -0.7190    3.6555   -6.8324 C   0  0  0  0  0
    2.4434    0.0227    4.5429 H   0  0  0  0  0
    1.0870    0.8357    3.7506 H   0  0  0  0  0
    2.4374    1.8098    4.4432 H   0  0  0  0  0
    5.8325   -0.0904   -0.4476 H   0  0  0  0  0
    6.5214   -1.9756    3.3614 H   0  0  0  0  0
    4.5111   -0.8874    4.3022 H   0  0  0  0  0
    3.4915    1.7181   -0.4156 H   0  0  0  0  0
   -0.4171    4.2476    1.0455 H   0  0  0  0  0
   -1.4255    2.8473    0.6715 H   0  0  0  0  0
   -0.0545    4.7558   -1.3122 H   0  0  0  0  0
   -1.7933    4.6341   -0.9810 H   0  0  0  0  0
    0.0511    0.6078   -0.2031 H   0  0  0  0  0
    1.5104    1.1826   -1.0254 H   0  0  0  0  0
    0.1566   -0.1147   -2.8902 H   0  0  0  0  0
   -1.1068    0.3609   -4.9483 H   0  0  0  0  0
   -2.1704    4.2359   -3.4118 H   0  0  0  0  0
   -3.0505    3.5753   -5.4875 H   0  0  0  0  0
   -3.3099    1.8459   -5.6396 H   0  0  0  0  0
   -3.3032    1.8834   -8.0345 H   0  0  0  0  0
   -2.0267    2.7105   -8.9126 H   0  0  0  0  0
   -3.1852    3.6552   -7.9530 H   0  0  0  0  0
    0.0231    3.5129   -6.0393 H   0  0  0  0  0
   -1.1678    4.6485   -6.7158 H   0  0  0  0  0
   -0.1586    3.6424   -7.7743 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
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 16 17  1  0  0  0
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 16 38  1  0  0  0
 17 23  1  0  0  0
 17 18  2  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 19 39  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
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 22 24  1  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 27  1  0  0  0
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 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3314349

>  <PubChem CID>
58080768

>  <Formula>
C22H24ClN3O

>  <Molecular Weight>
381.904000

>  <IUPAC Name>
(5-chloro-1-methylindol-2-yl)-[6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1C2=C(C=C(C=C2)Cl)C=C1C(=O)N3CCC4=C(C3)C=CC(=C4)CN(C)C

>  <Isomeric SMILES>
CN1C2=C(C=C(C=C2)Cl)C=C1C(=O)N3CCC4=C(C3)C=CC(=C4)CN(C)C

>  <InChI Std. ID>
InChI=1S/C22H24ClN3O/c1-24(2)13-15-4-5-17-14-26(9-8-16(17)10-15)22(27)21-12-18-11-19(23)6-7-20(18)25(21)3/h4-7,10-12H,8-9,13-14H2,1-3H3

>  <InChI Key>
IJLVCMAAMCBQNU-UHFFFAOYSA-N

