
 CHEMBL3314351

 50 53  0  0  0  0  0  0  0  0999 V2000
    4.9468    2.9898    1.7492 C   0  0  0  0  0
    3.8349    3.5980    2.4529 N   0  0  0  0  0
    2.4982    3.3585    2.1560 C   0  0  0  0  0
    1.7741    4.0020    3.1471 C   0  0  0  0  0
    2.6598    4.7751    3.9386 C   0  0  0  0  0
    3.9501    4.5108    3.4838 C   0  0  0  0  0
    5.0593    5.1197    4.0683 C   0  0  0  0  0
    4.8811    5.9962    5.0840 N   0  0  0  0  0
    3.6300    6.2491    5.5199 C   0  0  0  0  0
    2.4825    5.6718    5.0004 C   0  0  0  0  0
    2.0480    2.5045    1.0652 C   0  0  0  0  0
    2.6631    1.4750    0.7860 O   0  0  0  0  0
    0.9266    2.8799    0.3112 N   0  0  0  0  0
    0.0879    4.0534    0.5520 C   0  0  0  0  0
   -0.4479    4.6760   -0.7337 C   0  0  0  0  0
   -1.0716    3.6533   -1.6371 C   0  0  0  0  0
   -0.6468    2.3197   -1.5786 C   0  0  0  0  0
    0.3941    1.8560   -0.5866 C   0  0  0  0  0
   -1.1924    1.3923   -2.4788 C   0  0  0  0  0
   -2.1251    1.7912   -3.4383 C   0  0  0  0  0
   -2.5325    3.1276   -3.5196 C   0  0  0  0  0
   -2.0104    4.0486   -2.6001 C   0  0  0  0  0
   -3.5139    3.5714   -4.5855 C   0  0  0  0  0
   -3.0531    4.7313   -5.3741 N   0  0  0  0  0
   -1.8410    4.4190   -6.1371 C   0  0  0  0  0
   -4.1125    5.1652   -6.2865 C   0  0  0  0  0
    5.8940    3.3967    2.1074 H   0  0  0  0  0
    4.8442    3.2011    0.6819 H   0  0  0  0  0
    4.9285    1.9143    1.9431 H   0  0  0  0  0
    0.7000    3.9558    3.2731 H   0  0  0  0  0
    6.0814    4.9440    3.7574 H   0  0  0  0  0
    3.5661    6.9646    6.3355 H   0  0  0  0  0
    1.5029    5.9162    5.3913 H   0  0  0  0  0
    0.6445    4.8334    1.0737 H   0  0  0  0  0
   -0.7385    3.7299    1.1975 H   0  0  0  0  0
    0.3720    5.1575   -1.2803 H   0  0  0  0  0
   -1.1785    5.4508   -0.4729 H   0  0  0  0  0
   -0.0453    1.0758    0.0478 H   0  0  0  0  0
    1.2286    1.4125   -1.1434 H   0  0  0  0  0
   -0.8758    0.3515   -2.4496 H   0  0  0  0  0
   -2.5162    1.0535   -4.1348 H   0  0  0  0  0
   -2.3172    5.0916   -2.6640 H   0  0  0  0  0
   -4.4455    3.8292   -4.0639 H   0  0  0  0  0
   -3.7508    2.7305   -5.2513 H   0  0  0  0  0
   -0.9979    4.1943   -5.4753 H   0  0  0  0  0
   -1.5309    5.2854   -6.7326 H   0  0  0  0  0
   -1.9850    3.5701   -6.8151 H   0  0  0  0  0
   -5.0140    5.4424   -5.7293 H   0  0  0  0  0
   -4.3793    4.3869   -7.0109 H   0  0  0  0  0
   -3.8010    6.0580   -6.8401 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
  4  5  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
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 22  1  0  0  0
 16 17  2  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3314351

>  <PubChem CID>
118707552

>  <Formula>
C21H24N4O

>  <Molecular Weight>
348.450000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C(=CC2=C1C=NC=C2)C(=O)N3CCC4=C(C3)C=CC(=C4)CN(C)C

>  <Isomeric SMILES>
CN1C(=CC2=C1C=NC=C2)C(=O)N3CCC4=C(C3)C=CC(=C4)CN(C)C

>  <InChI Std. ID>
InChI=1S/C21H24N4O/c1-23(2)13-15-4-5-18-14-25(9-7-16(18)10-15)21(26)19-11-17-6-8-22-12-20(17)24(19)3/h4-6,8,10-12H,7,9,13-14H2,1-3H3

>  <InChI Key>
VEHHSNLPCDSQJA-UHFFFAOYSA-N

