
 CHEMBL293922

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.5254    1.8582    0.5357 C   0  0  0  0  0
   -0.7738    1.2279    0.0653 C   0  0  0  0  0
   -0.5472    0.4351   -1.1372 N   0  0  0  0  0
    0.4807   -0.5983   -1.0006 C   0  0  0  0  0
    1.7758   -0.0850   -0.3558 C   0  0  0  0  0
    1.5681    0.7777    0.9135 C   0  0  0  0  0
    1.2145    0.0959    2.1996 N   0  0  0  0  0
    0.9052   -1.2678    2.2454 C   0  0  0  0  0
    1.2663   -2.1042    1.4202 O   0  0  0  0  0
   -0.0452   -1.6827    3.3383 C   0  0  0  0  0
    0.4250   -1.1895    4.6778 C   0  0  0  0  0
    0.7247    0.2779    4.6180 C   0  0  0  0  0
    0.6201    1.0324    5.8001 C   0  0  0  0  0
    0.9885    2.3722    5.8198 C   0  0  0  0  0
    1.5081    2.9519    4.6717 C   0  0  0  0  0
    1.6187    2.2025    3.4952 C   0  0  0  0  0
    1.1810    0.8690    3.4258 C   0  0  0  0  0
   -1.5725    0.1670   -2.0565 C   0  0  0  0  0
   -1.6147   -0.8552   -2.7385 O   0  0  0  0  0
   -2.6651    1.1549   -2.2547 C   0  0  0  0  0
   -3.9764    0.6833   -2.3953 C   0  0  0  0  0
   -5.0245    1.5792   -2.6274 C   0  0  0  0  0
   -4.7655    2.9509   -2.7275 C   0  0  0  0  0
   -3.4512    3.4203   -2.6091 C   0  0  0  0  0
   -2.4005    2.5229   -2.3919 C   0  0  0  0  0
   -5.8381    3.8707   -2.9649 C   0  0  0  0  0
   -6.7056    4.6217   -3.1542 N   0  0  0  0  0
    0.9383    2.4822   -0.2689 H   0  0  0  0  0
    0.2936    2.5381    1.3570 H   0  0  0  0  0
   -1.5132    2.0126   -0.0940 H   0  0  0  0  0
   -1.1973    0.5646    0.8292 H   0  0  0  0  0
    0.0268   -1.4153   -0.4333 H   0  0  0  0  0
    0.7178   -1.0043   -1.9913 H   0  0  0  0  0
    2.4797   -0.9050   -0.1802 H   0  0  0  0  0
    2.2686    0.5551   -1.1025 H   0  0  0  0  0
    2.5370    1.2603    1.0966 H   0  0  0  0  0
   -0.1247   -2.7755    3.3506 H   0  0  0  0  0
   -1.0353   -1.2823    3.0876 H   0  0  0  0  0
    1.3377   -1.7166    4.9813 H   0  0  0  0  0
   -0.3481   -1.3980    5.4266 H   0  0  0  0  0
    0.2547    0.5706    6.7152 H   0  0  0  0  0
    0.8966    2.9523    6.7341 H   0  0  0  0  0
    1.8361    3.9885    4.6870 H   0  0  0  0  0
    2.0697    2.7049    2.6457 H   0  0  0  0  0
   -4.1792   -0.3849   -2.3361 H   0  0  0  0  0
   -6.0379    1.1968   -2.7392 H   0  0  0  0  0
   -3.2360    4.4839   -2.6979 H   0  0  0  0  0
   -1.3795    2.8932   -2.3364 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
 26 27  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL293922

>  <PubChem CID>
14969532

>  <Formula>
C22H21N3O2

>  <Molecular Weight>
359.429000

>  <IUPAC Name>
4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]benzonitrile

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC1N2C(=O)CCC3=CC=CC=C32)C(=O)C4=CC=C(C=C4)C#N

>  <Isomeric SMILES>
C1CN(CCC1N2C(=O)CCC3=CC=CC=C32)C(=O)C4=CC=C(C=C4)C#N

>  <InChI Std. ID>
InChI=1S/C22H21N3O2/c23-15-16-5-7-18(8-6-16)22(27)24-13-11-19(12-14-24)25-20-4-2-1-3-17(20)9-10-21(25)26/h1-8,19H,9-14H2

>  <InChI Key>
FHSZPBQMZOOACK-UHFFFAOYSA-N

