
 CHEMBL3314356

 53 56  0  0  0  0  0  0  0  0999 V2000
    3.6556    1.6583    3.1380 C   0  0  0  0  0
    3.3159    1.0968    1.8444 N   0  0  0  0  0
    2.5318    1.7362    0.8959 C   0  0  0  0  0
    2.5505    0.9206   -0.2271 C   0  0  0  0  0
    3.2373   -0.2768    0.0880 C   0  0  0  0  0
    3.5038   -1.4566   -0.6204 C   0  0  0  0  0
    4.2249   -2.4565    0.0335 C   0  0  0  0  0
    4.6842   -2.3068    1.3094 N   0  0  0  0  0
    4.4450   -1.1638    1.9935 C   0  0  0  0  0
    3.7101   -0.1481    1.3914 C   0  0  0  0  0
    4.5092   -3.7653   -0.6930 C   0  0  0  0  0
    5.8406   -4.0066   -0.8662 F   0  0  0  0  0
    4.0084   -4.8577   -0.0460 F   0  0  0  0  0
    3.9681   -3.8152   -1.9490 F   0  0  0  0  0
    1.9246    3.0485    1.0655 C   0  0  0  0  0
    2.4998    3.9313    1.7011 O   0  0  0  0  0
    0.6838    3.2802    0.4709 N   0  0  0  0  0
    0.1357    4.6327    0.4827 C   0  0  0  0  0
   -0.4911    4.9797   -0.8712 C   0  0  0  0  0
   -1.3059    3.8514   -1.4611 C   0  0  0  0  0
   -1.1879    2.5429   -0.9567 C   0  0  0  0  0
   -0.3197    2.2443    0.2427 C   0  0  0  0  0
   -1.9231    1.5089   -1.5513 C   0  0  0  0  0
   -2.7502    1.7642   -2.6456 C   0  0  0  0  0
   -2.8620    3.0590   -3.1686 C   0  0  0  0  0
   -2.1274    4.0952   -2.5738 C   0  0  0  0  0
   -3.7521    3.3269   -4.3652 C   0  0  0  0  0
   -3.0286    3.4344   -5.6449 N   0  0  0  0  0
   -2.3867    2.1710   -6.0181 C   0  0  0  0  0
   -3.9599    3.8383   -6.7023 C   0  0  0  0  0
    4.0070    0.8717    3.8085 H   0  0  0  0  0
    2.7653    2.1156    3.5761 H   0  0  0  0  0
    4.4457    2.3985    2.9877 H   0  0  0  0  0
    2.0860    1.1602   -1.1773 H   0  0  0  0  0
    3.1481   -1.5859   -1.6375 H   0  0  0  0  0
    4.8449   -1.1091    2.9986 H   0  0  0  0  0
    0.9032    5.3751    0.7249 H   0  0  0  0  0
   -0.6169    4.6742    1.2804 H   0  0  0  0  0
    0.3093    5.2176   -1.5824 H   0  0  0  0  0
   -1.1151    5.8737   -0.7554 H   0  0  0  0  0
   -0.9570    2.2157    1.1361 H   0  0  0  0  0
    0.1201    1.2520    0.1492 H   0  0  0  0  0
   -1.8500    0.4920   -1.1710 H   0  0  0  0  0
   -3.3004    0.9429   -3.0985 H   0  0  0  0  0
   -2.1910    5.0994   -2.9903 H   0  0  0  0  0
   -4.2777    4.2712   -4.1651 H   0  0  0  0  0
   -4.5358    2.5588   -4.4208 H   0  0  0  0  0
   -1.5803    1.9151   -5.3233 H   0  0  0  0  0
   -1.9153    2.2536   -7.0045 H   0  0  0  0  0
   -3.0990    1.3384   -6.0511 H   0  0  0  0  0
   -4.4077    4.8114   -6.4723 H   0  0  0  0  0
   -4.7675    3.1107   -6.8421 H   0  0  0  0  0
   -3.4348    3.9550   -7.6573 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 35  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 36  1  0  0  0
 11 14  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
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 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 26  1  0  0  0
 20 21  2  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
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 25 27  1  0  0  0
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 27 28  1  0  0  0
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 28 29  1  0  0  0
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 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3314356

>  <PubChem CID>
118707557

>  <Formula>
C22H23F3N4O

>  <Molecular Weight>
416.448000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C22H23F3N4O/c1-27(2)12-14-4-5-16-13-29(7-6-15(16)8-14)21(30)18-9-17-10-20(22(23,24)25)26-11-19(17)28(18)3/h4-5,8-11H,6-7,12-13H2,1-3H3

>  <InChI Key>
VGJDJTDQWBICRY-UHFFFAOYSA-N

