
 CHEMBL3314360

 53 56  0  0  0  0  0  0  0  0999 V2000
    4.4201   -4.3300    0.2637 C   0  0  0  0  0
    4.7779   -3.0699    1.0546 C   0  0  0  0  0
    5.8476   -2.2135    0.3454 C   0  0  0  0  0
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    4.0243   -1.2735    2.4909 C   0  0  0  0  0
    3.6344   -2.2294    1.4549 N   0  0  0  0  0
    2.6850   -1.8485    0.4901 C   0  0  0  0  0
    2.7866   -2.1914   -0.6870 O   0  0  0  0  0
    1.5573   -1.0308    0.9225 C   0  0  0  0  0
    0.8436   -1.0719    2.1115 C   0  0  0  0  0
   -0.1604   -0.0708    2.0778 C   0  0  0  0  0
   -1.1247    0.3681    2.9942 C   0  0  0  0  0
   -1.9493    1.3921    2.5628 C   0  0  0  0  0
   -1.9003    1.9780    1.3508 N   0  0  0  0  0
   -0.9750    1.5532    0.4630 C   0  0  0  0  0
   -0.0927    0.5362    0.8240 C   0  0  0  0  0
    0.9412   -0.0699    0.1357 N   0  0  0  0  0
    1.3520    0.2722   -1.2131 C   0  0  0  0  0
   -3.1594    2.0263    3.6039 Cl  0  0  0  0  0
    5.3371    0.8738    2.5509 C   0  0  0  0  0
    6.3615    1.7020    2.0959 C   0  0  0  0  0
    7.2564    1.2621    1.1113 C   0  0  0  0  0
    7.1011   -0.0311    0.5855 C   0  0  0  0  0
    8.3354    2.1886    0.5864 C   0  0  0  0  0
    9.5708    2.3031    1.3732 N   0  0  0  0  0
    9.3751    2.8860    2.6948 C   0  0  0  0  0
   10.3212    1.0557    1.4481 C   0  0  0  0  0
    4.1677   -4.1170   -0.7789 H   0  0  0  0  0
    3.5726   -4.8520    0.7199 H   0  0  0  0  0
    5.2724   -5.0181    0.2459 H   0  0  0  0  0
    5.2095   -3.4358    1.9981 H   0  0  0  0  0
    5.5456   -2.0219   -0.6918 H   0  0  0  0  0
    6.7953   -2.7654    0.3222 H   0  0  0  0  0
    4.3510   -1.8378    3.3730 H   0  0  0  0  0
    3.1986   -0.6339    2.8001 H   0  0  0  0  0
    1.0404   -1.7503    2.9327 H   0  0  0  0  0
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    0.9588    1.2532   -1.4870 H   0  0  0  0  0
    0.9590   -0.4901   -1.8903 H   0  0  0  0  0
    2.4432    0.3153   -1.2565 H   0  0  0  0  0
    4.6569    1.2445    3.3146 H   0  0  0  0  0
    6.4499    2.7051    2.5068 H   0  0  0  0  0
    7.7783   -0.3787   -0.1930 H   0  0  0  0  0
    7.8987    3.1884    0.4576 H   0  0  0  0  0
    8.5974    1.8842   -0.4362 H   0  0  0  0  0
    8.8084    3.8217    2.6309 H   0  0  0  0  0
   10.3421    3.1412    3.1427 H   0  0  0  0  0
    8.8578    2.2099    3.3839 H   0  0  0  0  0
   10.5191    0.6606    0.4455 H   0  0  0  0  0
    9.8048    0.2859    2.0315 H   0  0  0  0  0
   11.2996    1.2297    1.9108 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3314360

>  <PubChem CID>
118707560

>  <Formula>
C22H25ClN4O

>  <Molecular Weight>
396.919000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CC2=C(CN1C(=O)C3=CC4=CC(=NC=C4N3C)Cl)C=CC(=C2)CN(C)C

>  <Isomeric SMILES>
CC1CC2=C(CN1C(=O)C3=CC4=CC(=NC=C4N3C)Cl)C=CC(=C2)CN(C)C

>  <InChI Std. ID>
InChI=1S/C22H25ClN4O/c1-14-7-17-8-15(12-25(2)3)5-6-16(17)13-27(14)22(28)19-9-18-10-21(23)24-11-20(18)26(19)4/h5-6,8-11,14H,7,12-13H2,1-4H3

>  <InChI Key>
XFVPHPQDPXRAFQ-UHFFFAOYSA-N

