
 CHEMBL178376

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.2546   -0.6339   -0.2117 C   0  0  0  0  0
    2.6542   -0.5747   -0.6204 N   0  0  0  0  0
    3.1303   -1.8386   -1.2162 C   0  0  0  0  0
    2.8084   -2.0684   -2.7155 C   0  0  0  0  0
    3.2213   -0.8496   -3.5493 C   0  0  0  0  0
    4.1433   -0.8682   -4.5566 C   0  0  0  0  0
    4.6666    0.3279   -5.1588 C   0  0  0  0  0
    4.1436    1.5689   -5.5005 C   0  0  0  0  0
    5.1287    2.3039   -6.1904 C   0  0  0  0  0
    6.2380    1.5027   -6.2583 C   0  0  0  0  0
    6.0372    0.3795   -5.4723 N   0  0  0  0  0
    7.0938   -0.4246   -5.0173 C   0  0  0  0  0
    7.0708   -1.6518   -4.4723 C   0  0  0  0  0
    5.9683   -2.6039   -4.6973 C   0  0  0  0  0
    4.6697   -2.1847   -5.0173 C   0  0  0  0  0
    3.9349   -2.9555   -5.9332 C   0  0  0  0  0
    4.4499   -4.1708   -6.4000 C   0  0  0  0  0
    5.6067   -4.7071   -5.8299 C   0  0  0  0  0
    6.3642   -3.9215   -4.9643 C   0  0  0  0  0
    3.8780   -4.8115   -7.5522 C   0  0  0  0  0
    3.4870   -5.3016   -8.5184 N   0  0  0  0  0
    2.4952    0.3490   -2.9622 C   0  0  0  0  0
    2.9232    0.5686   -1.5067 C   0  0  0  0  0
    0.9509    0.3121    0.2532 H   0  0  0  0  0
    1.1156   -1.4042    0.5551 H   0  0  0  0  0
    0.5716   -0.8428   -1.0402 H   0  0  0  0  0
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    4.2217   -1.8586   -1.0986 H   0  0  0  0  0
    3.3064   -2.9914   -3.0262 H   0  0  0  0  0
    1.7319   -2.2431   -2.8417 H   0  0  0  0  0
    3.1372    1.9189   -5.3241 H   0  0  0  0  0
    5.0276    3.2907   -6.6224 H   0  0  0  0  0
    7.1852    1.6550   -6.7582 H   0  0  0  0  0
    8.0654    0.0507   -5.1313 H   0  0  0  0  0
    8.0171   -2.0825   -4.1515 H   0  0  0  0  0
    3.0144   -2.5537   -6.3521 H   0  0  0  0  0
    5.9915   -5.6727   -6.1461 H   0  0  0  0  0
    7.3332   -4.2934   -4.6357 H   0  0  0  0  0
    2.6405    1.2787   -3.4994 H   0  0  0  0  0
    1.4127    0.1613   -3.0150 H   0  0  0  0  0
    4.0005    0.7781   -1.4837 H   0  0  0  0  0
    2.4409    1.4741   -1.1167 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2 23  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 22  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
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 14 15  2  0  0  0
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 16 17  2  0  0  0
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 17 20  1  0  0  0
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 20 21  3  0  0  0
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 23 41  1  0  0  0
 23 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL178376

>  <PubChem CID>
12909387

>  <Formula>
C20H19N3

>  <Molecular Weight>
301.393000

>  <IUPAC Name>
11-(1-methylpiperidin-4-ylidene)pyrrolo[2,1-b][3]benzazepine-9-carbonitrile

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1CCC(=C2C3=CC=CN3C=CC4=C2C=C(C=C4)C#N)CC1

>  <Isomeric SMILES>
CN1CCC(=C2C3=CC=CN3C=CC4=C2C=C(C=C4)C#N)CC1

>  <InChI Std. ID>
InChI=1S/C20H19N3/c1-22-10-6-17(7-11-22)20-18-13-15(14-21)4-5-16(18)8-12-23-9-2-3-19(20)23/h2-5,8-9,12-13H,6-7,10-11H2,1H3

>  <InChI Key>
HVUHGANPHHJBTO-UHFFFAOYSA-N

