
 CHEMBL319113

 49 52  0  0  0  0  0  0  0  0999 V2000
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    0.2425    3.7150    1.5421 C   0  0  0  0  0
    1.1802    2.6908    1.4895 C   0  0  0  0  0
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   -1.5340    2.0807    1.2873 C   0  0  0  0  0
   -3.0003    1.7491    1.1553 C   0  0  0  0  0
   -3.4482    1.7138   -0.3075 C   0  0  0  0  0
   -4.8704    1.3696   -0.3831 N   0  0  0  0  0
   -5.7162    2.3273   -0.4143 C   0  0  0  0  0
   -7.1701    2.0786   -0.4880 C   0  0  0  0  0
   -7.8321    3.3157   -0.4877 C   0  0  0  0  0
   -9.1990    3.3013   -0.5375 C   0  0  0  0  0
   -9.9066    2.1407   -0.5869 N   0  0  0  0  0
   -9.2156    0.9653   -0.5880 C   0  0  0  0  0
   -7.8375    0.8734   -0.5384 C   0  0  0  0  0
   -6.7996    4.3742   -0.4130 C   0  0  0  0  0
   -6.8650    5.6522   -0.3674 N   0  0  0  0  0
   -8.1040    6.4148   -0.4062 C   0  0  0  0  0
   -8.6529    6.6019    1.0100 C   0  0  0  0  0
   -9.9040    7.4456    1.0317 C   0  0  0  0  0
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  -12.3228    7.6361    0.9499 C   0  0  0  0  0
  -12.2095    9.0172    1.0520 C   0  0  0  0  0
  -10.9649    9.6277    1.1410 C   0  0  0  0  0
   -9.8110    8.8430    1.1277 C   0  0  0  0  0
  -13.3168    9.7708    1.0653 F   0  0  0  0  0
   -5.6072    3.6915   -0.3809 N   0  0  0  0  0
    2.4835    2.9843    1.5876 F   0  0  0  0  0
   -1.8441    4.2180    1.4837 H   0  0  0  0  0
    0.5751    4.7408    1.6631 H   0  0  0  0  0
    1.5365    0.5844    1.2956 H   0  0  0  0  0
   -0.8752    0.0238    1.1078 H   0  0  0  0  0
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   -3.2027    0.7826    1.6348 H   0  0  0  0  0
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   -8.8393    5.9829   -1.0905 H   0  0  0  0  0
   -7.8707    7.3978   -0.8346 H   0  0  0  0  0
   -7.8896    7.0683    1.6469 H   0  0  0  0  0
   -8.8600    5.6299    1.4744 H   0  0  0  0  0
  -11.2709    5.7682    0.8672 H   0  0  0  0  0
  -13.3061    7.1820    0.8820 H   0  0  0  0  0
  -10.9007   10.7080    1.2211 H   0  0  0  0  0
   -8.8385    9.3263    1.1970 H   0  0  0  0  0
   -4.7348    4.1927   -0.3292 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
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  6  7  1  0  0  0
  7  8  1  0  0  0
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  8  9  1  0  0  0
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  8 37  1  0  0  0
  9 10  2  0  0  0
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 10 11  1  0  0  0
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 14 15  1  0  0  0
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 21 22  2  0  0  0
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 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL319113

>  <PubChem CID>
136110896

>  <Formula>
C23H20F2N4

>  <Molecular Weight>
390.438000

>  <IUPAC Name>
1-N,3-N-bis[2-(4-fluorophenyl)ethyl]pyrrolo[3,4-c]pyridine-1,3-diimine

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=CC=C1CCN=C2C3=C(C=NC=C3)C(=NCCC4=CC=C(C=C4)F)N2)F

>  <Isomeric SMILES>
C1=CC(=CC=C1CCN=C2C3=C(C=NC=C3)C(=NCCC4=CC=C(C=C4)F)N2)F

>  <InChI Std. ID>
InChI=1S/C23H20F2N4/c24-18-5-1-16(2-6-18)9-13-27-22-20-11-12-26-15-21(20)23(29-22)28-14-10-17-3-7-19(25)8-4-17/h1-8,11-12,15H,9-10,13-14H2,(H,27,28,29)

>  <InChI Key>
KVDAVLKIDYQUEX-UHFFFAOYSA-N

