
 CHEMBL356592

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.2913    1.3078   -0.0546 C   0  0  0  0  0
   -0.1234    1.3364    0.5464 C   0  0  0  0  0
   -0.9537    0.1687    0.1634 N   0  0  0  0  0
   -0.2427   -1.0985    0.4378 C   0  0  0  0  0
    1.1704   -1.1428   -0.1710 C   0  0  0  0  0
    1.9927    0.0206    0.3548 C   0  0  0  0  0
    3.1493   -0.0613    1.0661 C   0  0  0  0  0
    3.7947   -1.3620    1.3816 C   0  0  0  0  0
    5.1334   -1.6310    1.0542 C   0  0  0  0  0
    6.0824   -0.6129    0.4360 C   0  0  0  0  0
    5.5493    0.5668   -0.1897 O   0  0  0  0  0
    5.0827    1.4440    0.7558 C   0  0  0  0  0
    5.7954    2.6128    1.0071 C   0  0  0  0  0
    5.3284    3.5040    1.9739 C   0  0  0  0  0
    4.1523    3.2266    2.6756 C   0  0  0  0  0
    3.4275    2.0645    2.4006 C   0  0  0  0  0
    3.8777    1.1790    1.4156 C   0  0  0  0  0
    5.7313   -2.8212    1.3679 N   0  0  0  0  0
    5.0069   -3.7443    2.0334 C   0  0  0  0  0
    3.7042   -3.5440    2.4396 C   0  0  0  0  0
    3.1011   -2.3326    2.1215 C   0  0  0  0  0
   -2.2468    0.2451    0.8783 C   0  0  0  0  0
   -3.2650   -0.8133    0.4514 C   0  0  0  0  0
   -4.5587   -0.6214    1.1939 C   0  0  0  0  0
   -4.8198    0.2281    2.0265 O   0  0  0  0  0
   -5.4759   -1.5501    0.8544 O   0  0  0  0  0
    1.2320    1.3506   -1.1504 H   0  0  0  0  0
    1.8225    2.2135    0.2467 H   0  0  0  0  0
   -0.6178    2.2529    0.2013 H   0  0  0  0  0
   -0.0419    1.4028    1.6401 H   0  0  0  0  0
   -0.1756   -1.2721    1.5200 H   0  0  0  0  0
   -0.8037   -1.9340    0.0049 H   0  0  0  0  0
    1.6176   -2.1203    0.0197 H   0  0  0  0  0
    1.1035   -1.0656   -1.2648 H   0  0  0  0  0
    6.8231   -0.3213    1.1942 H   0  0  0  0  0
    6.6417   -1.1320   -0.3519 H   0  0  0  0  0
    6.7111    2.8226    0.4630 H   0  0  0  0  0
    5.8833    4.4149    2.1843 H   0  0  0  0  0
    3.7965    3.9204    3.4334 H   0  0  0  0  0
    2.5106    1.8586    2.9464 H   0  0  0  0  0
    5.5269   -4.6725    2.2521 H   0  0  0  0  0
    3.1715   -4.3068    2.9954 H   0  0  0  0  0
    2.0848   -2.1448    2.4579 H   0  0  0  0  0
   -2.6914    1.2311    0.6859 H   0  0  0  0  0
   -2.0848    0.1848    1.9634 H   0  0  0  0  0
   -2.9031   -1.8200    0.6835 H   0  0  0  0  0
   -3.4640   -0.7356   -0.6227 H   0  0  0  0  0
   -6.2575   -1.3274    1.4023 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  8  1  0  0  0
  7 17  1  0  0  0
  8  9  2  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 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
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL356592

>  <PubChem CID>
10020781

>  <Formula>
C21H22N2O3

>  <Molecular Weight>
350.418000

>  <IUPAC Name>
3-[4-(5H-[1]benzoxepino[3,4-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=C(COC4=CC=CC=C42)N=CC=C3)CCC(=O)O

>  <Isomeric SMILES>
C1CN(CCC1=C2C3=C(COC4=CC=CC=C42)N=CC=C3)CCC(=O)O

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

>  <InChI Key>
BSSFPLPFKSAVSL-UHFFFAOYSA-N

