
 CHEMBL3314352

 50 53  0  0  0  0  0  0  0  0999 V2000
    4.5534    3.3411    2.4620 C   0  0  0  0  0
    3.2341    3.5971    3.0079 N   0  0  0  0  0
    2.0444    3.2746    2.3712 C   0  0  0  0  0
    1.0322    3.6571    3.2394 C   0  0  0  0  0
    1.6080    4.2691    4.3809 C   0  0  0  0  0
    1.0789    4.8523    5.5401 C   0  0  0  0  0
    1.9940    5.3307    6.4653 C   0  0  0  0  0
    3.3339    5.2583    6.3212 N   0  0  0  0  0
    3.8494    4.6919    5.2072 C   0  0  0  0  0
    2.9905    4.2048    4.2254 C   0  0  0  0  0
    1.3282    6.1439    8.0472 Br  0  0  0  0  0
    1.9603    2.5684    1.0985 C   0  0  0  0  0
    2.7696    1.6840    0.8196 O   0  0  0  0  0
    0.9439    2.9058    0.1983 N   0  0  0  0  0
    0.0209    4.0337    0.3420 C   0  0  0  0  0
   -0.3956    4.6390   -0.9963 C   0  0  0  0  0
   -0.9544    3.5770   -1.8979 C   0  0  0  0  0
   -0.4222    2.2818   -1.8309 C   0  0  0  0  0
    0.6978    1.9432   -0.8757 C   0  0  0  0  0
   -0.9155    1.2978   -2.6992 C   0  0  0  0  0
   -1.9303    1.5959   -3.6120 C   0  0  0  0  0
   -2.4671    2.8872   -3.6806 C   0  0  0  0  0
   -1.9645    3.8753   -2.8218 C   0  0  0  0  0
   -3.5599    3.2226   -4.6747 C   0  0  0  0  0
   -4.8153    3.6553   -4.0350 N   0  0  0  0  0
   -5.7132    4.2365   -5.0341 C   0  0  0  0  0
   -5.4811    2.5390   -3.3585 C   0  0  0  0  0
    5.2832    4.0069    2.9277 H   0  0  0  0  0
    4.5439    3.5402    1.3876 H   0  0  0  0  0
    4.8092    2.2989    2.6676 H   0  0  0  0  0
   -0.0263    3.4987    3.0795 H   0  0  0  0  0
    0.0105    4.9244    5.7003 H   0  0  0  0  0
    4.9296    4.6476    5.1426 H   0  0  0  0  0
    0.4800    4.8239    0.9424 H   0  0  0  0  0
   -0.8609    3.6601    0.8768 H   0  0  0  0  0
    0.4678    5.0993   -1.4914 H   0  0  0  0  0
   -1.1402    5.4231   -0.8164 H   0  0  0  0  0
    0.4767    0.9813   -0.3949 H   0  0  0  0  0
    1.6268    1.8291   -1.4477 H   0  0  0  0  0
   -0.5083    0.2891   -2.6706 H   0  0  0  0  0
   -2.2974    0.8123   -4.2706 H   0  0  0  0  0
   -2.3779    4.8814   -2.8728 H   0  0  0  0  0
   -3.7390    2.3748   -5.3497 H   0  0  0  0  0
   -3.1646    4.0320   -5.3040 H   0  0  0  0  0
   -5.2510    5.1116   -5.5044 H   0  0  0  0  0
   -6.6375    4.5896   -4.5630 H   0  0  0  0  0
   -5.9782    3.5204   -5.8205 H   0  0  0  0  0
   -4.8629    2.1364   -2.5494 H   0  0  0  0  0
   -5.7231    1.7224   -4.0488 H   0  0  0  0  0
   -6.4128    2.8767   -2.8900 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>
CHEMBL3314352

>  <PubChem CID>
118707553

>  <Formula>
C21H23BrN4O

>  <Molecular Weight>
427.346000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C21H23BrN4O/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>
AURQGFNAFLUKPW-UHFFFAOYSA-N

