
 CHEMBL3314350

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.5484    4.8270    2.6394 C   0  0  0  0  0
    3.1908    3.9970    1.6362 N   0  0  0  0  0
    2.5705    2.9446    0.9743 C   0  0  0  0  0
    3.5436    2.3887    0.1541 C   0  0  0  0  0
    4.7225    3.1739    0.2395 C   0  0  0  0  0
    5.9699    3.1222   -0.3957 C   0  0  0  0  0
    6.8852    4.0867   -0.0130 C   0  0  0  0  0
    6.6748    5.0396    0.9154 N   0  0  0  0  0
    5.4749    5.0870    1.5342 C   0  0  0  0  0
    4.4875    4.1657    1.1897 C   0  0  0  0  0
    8.4410    4.1410   -0.7389 Cl  0  0  0  0  0
    1.1904    2.5365    1.2243 C   0  0  0  0  0
    0.7095    2.6512    2.3520 O   0  0  0  0  0
    0.4106    2.0525    0.1729 N   0  0  0  0  0
   -0.9533    1.6038    0.4508 C   0  0  0  0  0
   -1.9591    2.4229   -0.3584 C   0  0  0  0  0
   -1.6196    2.3740   -1.8269 C   0  0  0  0  0
   -0.2972    2.1226   -2.2289 C   0  0  0  0  0
    0.8248    1.9700   -1.2255 C   0  0  0  0  0
    0.0008    2.0435   -3.5960 C   0  0  0  0  0
   -0.9903    2.2677   -4.5508 C   0  0  0  0  0
   -2.2951    2.5951   -4.1606 C   0  0  0  0  0
   -2.6038    2.6275   -2.7922 C   0  0  0  0  0
   -3.3441    2.9344   -5.1998 C   0  0  0  0  0
   -3.4124    4.3405   -5.6309 N   0  0  0  0  0
   -3.7905    5.2532   -4.5567 C   0  0  0  0  0
   -2.2020    4.8006   -6.3041 C   0  0  0  0  0
    3.1232    5.7415    2.7962 H   0  0  0  0  0
    2.4985    4.2570    3.5705 H   0  0  0  0  0
    1.5510    5.1032    2.2886 H   0  0  0  0  0
    3.4244    1.5072   -0.4607 H   0  0  0  0  0
    6.2044    2.3799   -1.1473 H   0  0  0  0  0
    5.3461    5.8626    2.2794 H   0  0  0  0  0
   -1.1974    1.6773    1.5152 H   0  0  0  0  0
   -1.0079    0.5412    0.1815 H   0  0  0  0  0
   -1.9443    3.4699   -0.0322 H   0  0  0  0  0
   -2.9656    2.0238   -0.1887 H   0  0  0  0  0
    1.2883    0.9864   -1.3614 H   0  0  0  0  0
    1.5549    2.7549   -1.4397 H   0  0  0  0  0
    1.0143    1.8277   -3.9267 H   0  0  0  0  0
   -0.7319    2.2162   -5.6061 H   0  0  0  0  0
   -3.6178    2.8666   -2.4767 H   0  0  0  0  0
   -4.3300    2.6287   -4.8238 H   0  0  0  0  0
   -3.1870    2.2977   -6.0812 H   0  0  0  0  0
   -4.7196    4.9270   -4.0770 H   0  0  0  0  0
   -3.9840    6.2537   -4.9601 H   0  0  0  0  0
   -3.0154    5.3487   -3.7886 H   0  0  0  0  0
   -1.9263    4.1233   -7.1200 H   0  0  0  0  0
   -1.3480    4.8949   -5.6245 H   0  0  0  0  0
   -2.3717    5.7824   -6.7602 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 10  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 33  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 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  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 38  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3314350

>  <PubChem CID>
118707551

>  <Formula>
C21H23ClN4O

>  <Molecular Weight>
382.892000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C(=CC2=CC(=NC=C21)Cl)C(=O)N3CCC4=C(C3)C=CC(=C4)CN(C)C

>  <Isomeric SMILES>
CN1C(=CC2=CC(=NC=C21)Cl)C(=O)N3CCC4=C(C3)C=CC(=C4)CN(C)C

>  <InChI Std. ID>
InChI=1S/C21H23ClN4O/c1-24(2)12-14-4-5-16-13-26(7-6-15(16)8-14)21(27)18-9-17-10-20(22)23-11-19(17)25(18)3/h4-5,8-11H,6-7,12-13H2,1-3H3

>  <InChI Key>
MZJHESYDMKROEG-UHFFFAOYSA-N

