
 CHEMBL3314361

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.1346    0.4197    0.4191 C   0  0  0  0  0
    2.4684   -0.3470    0.4880 C   0  0  0  0  0
    2.7099   -0.9578   -0.8948 C   0  0  0  0  0
    3.2603   -0.2084   -1.9461 C   0  0  0  0  0
    3.4884   -0.7873   -3.2034 C   0  0  0  0  0
    3.1164   -2.1186   -3.4444 C   0  0  0  0  0
    3.3016   -2.7647   -4.8018 C   0  0  0  0  0
    3.9996   -1.9528   -5.8040 N   0  0  0  0  0
    4.8483   -0.8810   -5.2839 C   0  0  0  0  0
    4.0979    0.0230   -4.3125 C   0  0  0  0  0
    4.3570   -2.4685   -7.0621 C   0  0  0  0  0
    5.3319   -2.0161   -7.6639 O   0  0  0  0  0
    3.5711   -3.5512   -7.6473 C   0  0  0  0  0
    2.2049   -3.7852   -7.6091 C   0  0  0  0  0
    1.9144   -4.9616   -8.3465 C   0  0  0  0  0
    0.7381   -5.6758   -8.6067 C   0  0  0  0  0
    0.8726   -6.7932   -9.4109 C   0  0  0  0  0
    2.0242   -7.2278   -9.9577 N   0  0  0  0  0
    3.1588   -6.5353   -9.7167 C   0  0  0  0  0
    3.1132   -5.4040   -8.9025 C   0  0  0  0  0
    4.0955   -4.5185   -8.4984 N   0  0  0  0  0
    5.4858   -4.5822   -8.9092 C   0  0  0  0  0
   -0.4967   -7.7584   -9.7892 Cl  0  0  0  0  0
    2.5379   -2.8594   -2.4041 C   0  0  0  0  0
    2.3429   -2.2883   -1.1438 C   0  0  0  0  0
    3.5982    0.4984    0.9650 N   0  0  0  0  0
    3.3182    1.1079    2.2704 C   0  0  0  0  0
    4.8401   -0.2822    1.0754 C   0  0  0  0  0
    0.7809    0.7073    1.4143 H   0  0  0  0  0
    0.3455   -0.1989   -0.0252 H   0  0  0  0  0
    1.2222    1.3274   -0.1892 H   0  0  0  0  0
    2.3359   -1.1710    1.2039 H   0  0  0  0  0
    3.5348    0.8310   -1.7701 H   0  0  0  0  0
    3.8650   -3.6982   -4.6839 H   0  0  0  0  0
    2.3043   -3.0034   -5.1726 H   0  0  0  0  0
    5.2352   -0.2681   -6.1053 H   0  0  0  0  0
    5.7111   -1.3546   -4.7961 H   0  0  0  0  0
    3.2963    0.5583   -4.8352 H   0  0  0  0  0
    4.7950    0.7646   -3.9058 H   0  0  0  0  0
    1.4715   -3.1649   -7.1109 H   0  0  0  0  0
   -0.2198   -5.3757   -8.2016 H   0  0  0  0  0
    4.0606   -6.9098  -10.1842 H   0  0  0  0  0
    5.6837   -5.5151   -9.4397 H   0  0  0  0  0
    6.1184   -4.5423   -8.0188 H   0  0  0  0  0
    5.6838   -3.7394   -9.5763 H   0  0  0  0  0
    2.2317   -3.8902   -2.5694 H   0  0  0  0  0
    1.8922   -2.8888   -0.3565 H   0  0  0  0  0
    2.4991    1.8307    2.2081 H   0  0  0  0  0
    4.1840    1.6796    2.6252 H   0  0  0  0  0
    3.0716    0.3576    3.0306 H   0  0  0  0  0
    5.1759   -0.6534    0.1016 H   0  0  0  0  0
    4.7340   -1.1324    1.7552 H   0  0  0  0  0
    5.6573    0.3512    1.4430 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 26  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6 24  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 21  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3314361

>  <PubChem CID>
118707561

>  <Formula>
C22H25ClN4O

>  <Molecular Weight>
396.919000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C1=CC2=C(CN(CC2)C(=O)C3=CC4=CC(=NC=C4N3C)Cl)C=C1)N(C)C

>  <Isomeric SMILES>
CC(C1=CC2=C(CN(CC2)C(=O)C3=CC4=CC(=NC=C4N3C)Cl)C=C1)N(C)C

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

>  <InChI Key>
AMQLOAKAHIONBV-UHFFFAOYSA-N

