
 CHEMBL176365

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.8711    0.0596    0.2455 C   0  0  0  0  0
    2.3162    0.0442    0.0326 N   0  0  0  0  0
    2.7835   -1.2610   -0.4713 C   0  0  0  0  0
    2.4883   -1.5220   -1.9600 C   0  0  0  0  0
    3.0708   -0.3990   -2.8126 C   0  0  0  0  0
    3.9918   -0.5594   -3.8007 C   0  0  0  0  0
    4.4535    0.5707   -4.5492 C   0  0  0  0  0
    5.0367    1.7655   -4.1526 C   0  0  0  0  0
    5.2806    2.5479   -5.3008 C   0  0  0  0  0
    4.8900    1.7995   -6.3839 C   0  0  0  0  0
    4.4226    0.5808   -5.9318 N   0  0  0  0  0
    4.0525   -0.4732   -6.8688 C   0  0  0  0  0
    3.2727   -1.6797   -6.3439 C   0  0  0  0  0
    4.0900   -2.4938   -5.3698 C   0  0  0  0  0
    4.4659   -1.9246   -4.1404 C   0  0  0  0  0
    5.2882   -2.6426   -3.2599 C   0  0  0  0  0
    5.6849   -3.9453   -3.5722 C   0  0  0  0  0
    5.2861   -4.5214   -4.7826 C   0  0  0  0  0
    4.4998   -3.7969   -5.6823 C   0  0  0  0  0
    6.4811   -4.6957   -2.6450 C   0  0  0  0  0
    7.1140   -5.3090   -1.8927 N   0  0  0  0  0
    2.4581    0.9171   -2.3519 C   0  0  0  0  0
    2.7539    1.1390   -0.8565 C   0  0  0  0  0
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    5.7072    3.5418   -5.3350 H   0  0  0  0  0
    4.9277    2.0216   -7.4427 H   0  0  0  0  0
    3.4518    0.0111   -7.6488 H   0  0  0  0  0
    4.9923   -0.8035   -7.3304 H   0  0  0  0  0
    2.3317   -1.3692   -5.8735 H   0  0  0  0  0
    2.9902   -2.3078   -7.1980 H   0  0  0  0  0
    5.5981   -2.1865   -2.3210 H   0  0  0  0  0
    5.5888   -5.5361   -5.0357 H   0  0  0  0  0
    4.2135   -4.2571   -6.6264 H   0  0  0  0  0
    2.8017    1.7874   -2.9126 H   0  0  0  0  0
    1.3744    0.8797   -2.5210 H   0  0  0  0  0
    3.8371    1.2662   -0.7261 H   0  0  0  0  0
    2.3080    2.0868   -0.5303 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL176365

>  <PubChem CID>
12909388

>  <Formula>
C20H21N3

>  <Molecular Weight>
303.409000

>  <IUPAC Name>
11-(1-methylpiperidin-4-ylidene)-5,6-dihydropyrrolo[2,1-b][3]benzazepine-9-carbonitrile

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1CCC(=C2C3=CC=CN3CCC4=C2C=C(C=C4)C#N)CC1

>  <Isomeric SMILES>
CN1CCC(=C2C3=CC=CN3CCC4=C2C=C(C=C4)C#N)CC1

>  <InChI Std. ID>
InChI=1S/C20H21N3/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/h2-5,9,13H,6-8,10-12H2,1H3

>  <InChI Key>
BUQZDJWQOJESIN-UHFFFAOYSA-N

