
 CHEMBL358497

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.9587    0.0837    0.1986 C   0  0  0  0  0
    2.4080    0.0717    0.0147 N   0  0  0  0  0
    2.8932   -1.2446   -0.4499 C   0  0  0  0  0
    2.5905   -1.5526   -1.9259 C   0  0  0  0  0
    3.1556   -0.4590   -2.8230 C   0  0  0  0  0
    4.0379   -0.6530   -3.8420 C   0  0  0  0  0
    4.4022    0.4761   -4.7292 C   0  0  0  0  0
    5.2073    1.5408   -4.3107 C   0  0  0  0  0
    5.4996    2.5850   -5.1928 C   0  0  0  0  0
    4.9973    2.5664   -6.4965 C   0  0  0  0  0
    4.2189    1.4941   -6.9313 C   0  0  0  0  0
    3.9533    0.4451   -6.0549 C   0  0  0  0  0
    3.2095   -0.6191   -6.4980 O   0  0  0  0  0
    4.0505   -1.7647   -6.6969 C   0  0  0  0  0
    4.5424   -2.5165   -5.4767 C   0  0  0  0  0
    4.5590   -2.0087   -4.1732 C   0  0  0  0  0
    5.1223   -2.6824   -3.1315 N   0  0  0  0  0
    5.6394   -3.9038   -3.3693 C   0  0  0  0  0
    5.6445   -4.5004   -4.6125 C   0  0  0  0  0
    5.0980   -3.7932   -5.6768 C   0  0  0  0  0
    2.5674    0.8793   -2.3971 C   0  0  0  0  0
    2.8545    1.1376   -0.9040 C   0  0  0  0  0
    0.6379    1.0427    0.6206 H   0  0  0  0  0
    0.6585   -0.6860    0.9186 H   0  0  0  0  0
    0.4002   -0.0823   -0.7278 H   0  0  0  0  0
    2.4780   -2.0391    0.1831 H   0  0  0  0  0
    3.9794   -1.2828   -0.2932 H   0  0  0  0  0
    2.9516   -2.5550   -2.1610 H   0  0  0  0  0
    1.5057   -1.6040   -2.0844 H   0  0  0  0  0
    5.5988    1.5641   -3.2964 H   0  0  0  0  0
    6.1147    3.4174   -4.8603 H   0  0  0  0  0
    5.2191    3.3863   -7.1752 H   0  0  0  0  0
    3.8337    1.4704   -7.9458 H   0  0  0  0  0
    4.9116   -1.4889   -7.3226 H   0  0  0  0  0
    3.4459   -2.4595   -7.2931 H   0  0  0  0  0
    6.0645   -4.4025   -2.5032 H   0  0  0  0  0
    6.0766   -5.4845   -4.7537 H   0  0  0  0  0
    5.1168   -4.2350   -6.6710 H   0  0  0  0  0
    2.9478    1.7268   -2.9712 H   0  0  0  0  0
    1.4852    0.8646   -2.5774 H   0  0  0  0  0
    3.9375    1.2638   -0.7710 H   0  0  0  0  0
    2.4113    2.0962   -0.6060 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2 22  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5 21  1  0  0  0
  5  6  2  0  0  0
  6 16  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL358497

>  <PubChem CID>
10108398

>  <Formula>
C19H20N2O

>  <Molecular Weight>
292.382000

>  <IUPAC Name>
11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCC(=C2C3=CC=CC=C3OCC4=C2N=CC=C4)CC1

>  <Isomeric SMILES>
CN1CCC(=C2C3=CC=CC=C3OCC4=C2N=CC=C4)CC1

>  <InChI Std. ID>
InChI=1S/C19H20N2O/c1-21-11-8-14(9-12-21)18-16-6-2-3-7-17(16)22-13-15-5-4-10-20-19(15)18/h2-7,10H,8-9,11-13H2,1H3

>  <InChI Key>
KGFRZZGSJUQFNU-UHFFFAOYSA-N

