
 CHEMBL3314358

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.4255    0.5811    0.3791 C   0  0  0  0  0
    1.9359    0.6234    0.1447 C   0  0  0  0  0
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    3.5346    3.1645    2.5235 C   0  0  0  0  0
    4.0108    2.3054    3.5226 C   0  0  0  0  0
    3.8091    0.9272    3.4330 C   0  0  0  0  0
    3.7030    4.6634    2.6910 C   0  0  0  0  0
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    3.7402    6.8605    1.7173 C   0  0  0  0  0
    5.1047    5.1396    0.7624 C   0  0  0  0  0
    2.4589   -3.0680    0.9489 C   0  0  0  0  0
    2.3246   -3.6877    2.0083 O   0  0  0  0  0
    2.5304   -3.7857   -0.3197 C   0  0  0  0  0
    3.2328   -3.4941   -1.4796 C   0  0  0  0  0
    3.0534   -4.5446   -2.4139 C   0  0  0  0  0
    3.5165   -4.7725   -3.7180 C   0  0  0  0  0
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    1.9294   -6.6930   -2.4527 C   0  0  0  0  0
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    1.1853   -5.7656    0.4543 C   0  0  0  0  0
    3.7425   -6.3289   -6.0724 Br  0  0  0  0  0
   -0.0883    0.1623   -0.4925 H   0  0  0  0  0
    0.0288    1.5896    0.5453 H   0  0  0  0  0
    0.1616   -0.0247    1.2524 H   0  0  0  0  0
    2.1236    1.2515   -0.7363 H   0  0  0  0  0
    1.9268   -1.2294   -0.9711 H   0  0  0  0  0
    3.5446   -0.6586   -0.5197 H   0  0  0  0  0
    3.7376   -1.6421    2.6942 H   0  0  0  0  0
    2.0126   -1.3217    2.9546 H   0  0  0  0  0
    2.4358    3.2704    0.6706 H   0  0  0  0  0
    4.5304    2.7060    4.3903 H   0  0  0  0  0
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    4.5671    4.8666    3.3394 H   0  0  0  0  0
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    2.7811    7.1005    2.1899 H   0  0  0  0  0
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    4.5449    7.2055    2.3773 H   0  0  0  0  0
    5.1768    4.0863    0.4723 H   0  0  0  0  0
    5.9697    5.3852    1.3880 H   0  0  0  0  0
    5.1794    5.7158   -0.1672 H   0  0  0  0  0
    3.8490   -2.6195   -1.6429 H   0  0  0  0  0
    4.1387   -4.0516   -4.2314 H   0  0  0  0  0
    1.3291   -7.4805   -2.0143 H   0  0  0  0  0
    0.7407   -6.6563    0.0081 H   0  0  0  0  0
    0.3851   -5.1134    0.8138 H   0  0  0  0  0
    1.8508   -6.0665    1.2674 H   0  0  0  0  0
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  3 34  1  0  0  0
  4  5  1  0  0  0
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  5  6  1  0  0  0
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  5 36  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
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  8 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3314358

>  <PubChem CID>
78210300

>  <Formula>
C22H25BrN4O

>  <Molecular Weight>
441.373000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CN(CC2=C1C=C(C=C2)CN(C)C)C(=O)C3=CC4=CC(=NC=C4N3C)Br

>  <Isomeric SMILES>
CC1CN(CC2=C1C=C(C=C2)CN(C)C)C(=O)C3=CC4=CC(=NC=C4N3C)Br

>  <InChI Std. ID>
InChI=1S/C22H25BrN4O/c1-14-11-27(13-16-6-5-15(7-18(14)16)12-25(2)3)22(28)19-8-17-9-21(23)24-10-20(17)26(19)4/h5-10,14H,11-13H2,1-4H3

>  <InChI Key>
BSGIKRCNMBTGEB-UHFFFAOYSA-N

