
 CHEMBL147057

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.8920    1.2129   -0.2690 C   0  0  0  0  0
   -0.5578    1.1836    0.2466 C   0  0  0  0  0
   -1.3059   -0.0301   -0.1640 N   0  0  0  0  0
   -0.5497   -1.2533    0.1958 C   0  0  0  0  0
    0.8882   -1.2412   -0.3468 C   0  0  0  0  0
    1.6233   -0.0329    0.2042 C   0  0  0  0  0
    2.7251   -0.0636    1.0023 C   0  0  0  0  0
    3.3623    1.2066    1.4174 C   0  0  0  0  0
    2.7579    2.0924    2.3168 C   0  0  0  0  0
    3.3962    3.2872    2.6574 C   0  0  0  0  0
    4.6429    3.5985    2.1082 C   0  0  0  0  0
    5.2661    2.7052    1.2358 C   0  0  0  0  0
    4.6361    1.5046    0.9230 C   0  0  0  0  0
    5.2674    0.6171    0.0888 O   0  0  0  0  0
    5.7502   -0.5091    0.8352 C   0  0  0  0  0
    4.7503   -1.5458    1.3076 C   0  0  0  0  0
    3.3684   -1.3457    1.4045 C   0  0  0  0  0
    2.5307   -2.2727    1.9487 N   0  0  0  0  0
    3.0588   -3.4418    2.3622 C   0  0  0  0  0
    4.4025   -3.7424    2.2836 C   0  0  0  0  0
    5.2553   -2.7791    1.7584 C   0  0  0  0  0
   -2.6446   -0.0100    0.4639 C   0  0  0  0  0
   -3.5761   -1.1170   -0.0344 C   0  0  0  0  0
   -4.9269   -0.9992    0.6126 C   0  0  0  0  0
   -5.3130   -0.1394    1.3859 O   0  0  0  0  0
   -5.7463   -2.0089    0.2509 O   0  0  0  0  0
    0.8960    1.2358   -1.3669 H   0  0  0  0  0
    1.3642    2.1467    0.0447 H   0  0  0  0  0
   -1.0731    2.0690   -0.1461 H   0  0  0  0  0
   -0.5478    1.2724    1.3417 H   0  0  0  0  0
   -0.5287   -1.3864    1.2858 H   0  0  0  0  0
   -1.0454   -2.1302   -0.2343 H   0  0  0  0  0
    1.3690   -2.1965   -0.1306 H   0  0  0  0  0
    0.8691   -1.1769   -1.4435 H   0  0  0  0  0
    1.7864    1.8579    2.7452 H   0  0  0  0  0
    2.9179    3.9791    3.3457 H   0  0  0  0  0
    5.1303    4.5350    2.3663 H   0  0  0  0  0
    6.2389    2.9393    0.8142 H   0  0  0  0  0
    6.3393   -0.1592    1.6950 H   0  0  0  0  0
    6.4558   -1.0125    0.1624 H   0  0  0  0  0
    2.3474   -4.1507    2.7748 H   0  0  0  0  0
    4.7795   -4.6962    2.6344 H   0  0  0  0  0
    6.3225   -2.9859    1.7122 H   0  0  0  0  0
   -3.1215    0.9534    0.2374 H   0  0  0  0  0
   -2.5562   -0.0622    1.5576 H   0  0  0  0  0
   -3.1791   -2.1043    0.2205 H   0  0  0  0  0
   -3.7026   -1.0449   -1.1201 H   0  0  0  0  0
   -6.5775   -1.8287    0.7381 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  7 17  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
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 17 18  1  0  0  0
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 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
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 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL147057

>  <PubChem CID>
9950280

>  <Formula>
C21H22N2O3

>  <Molecular Weight>
350.418000

>  <IUPAC Name>
3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1=C2C3=CC=CC=C3OCC4=C2N=CC=C4)CCC(=O)O

>  <Isomeric SMILES>
C1CN(CCC1=C2C3=CC=CC=C3OCC4=C2N=CC=C4)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H22N2O3/c24-19(25)9-13-23-11-7-15(8-12-23)20-17-5-1-2-6-18(17)26-14-16-4-3-10-22-21(16)20/h1-6,10H,7-9,11-14H2,(H,24,25)

>  <InChI Key>
XSKPRUWKVJXIIZ-UHFFFAOYSA-N

