
 CHEMBL330837

 47 48  0  0  0  0  0  0  0  0999 V2000
    2.4407   -1.2008    0.7753 C   0  0  0  0  0
    2.6955   -0.0229   -0.1417 C   0  0  0  0  0
    2.2402    0.0337   -1.3602 N   0  0  0  0  0
    1.4991   -1.1143   -1.6806 O   0  0  0  0  0
    1.3053   -1.1682   -3.0957 C   0  0  0  0  0
    2.5427   -1.7619   -3.7635 C   0  0  0  0  0
    2.3728   -1.8800   -5.2759 C   0  0  0  0  0
    3.6202   -2.4672   -5.9256 C   0  0  0  0  0
    3.4458   -2.5715   -7.4128 C   0  0  0  0  0
    2.9719   -3.5175   -8.0189 O   0  0  0  0  0
    3.8383   -1.4604   -8.0631 O   0  0  0  0  0
    3.5733    1.1322    0.3402 C   0  0  0  0  0
    3.0506    1.7373    1.6551 C   0  0  0  0  0
    3.6434    3.0929    1.9643 C   0  0  0  0  0
    3.0687    4.2569    1.4359 C   0  0  0  0  0
    3.6261    5.5074    1.7095 C   0  0  0  0  0
    4.7638    5.6065    2.5079 C   0  0  0  0  0
    5.3454    4.4557    3.0342 C   0  0  0  0  0
    4.7886    3.2047    2.7649 C   0  0  0  0  0
    4.9723    0.7219    0.3646 N   0  0  0  0  0
    5.9080    1.0411   -0.5849 C   0  0  0  0  0
    7.0684    0.4386   -0.1630 C   0  0  0  0  0
    6.8634   -0.2385    1.0099 N   0  0  0  0  0
    5.5970   -0.0512    1.3019 C   0  0  0  0  0
    2.7862   -1.0068    1.7909 H   0  0  0  0  0
    2.9680   -2.0775    0.3886 H   0  0  0  0  0
    1.3684   -1.4115    0.8200 H   0  0  0  0  0
    1.0703   -0.1713   -3.4867 H   0  0  0  0  0
    0.4367   -1.8089   -3.2782 H   0  0  0  0  0
    2.7512   -2.7470   -3.3270 H   0  0  0  0  0
    3.4185   -1.1424   -3.5337 H   0  0  0  0  0
    2.1624   -0.8919   -5.7038 H   0  0  0  0  0
    1.5051   -2.5112   -5.5051 H   0  0  0  0  0
    3.8313   -3.4708   -5.5390 H   0  0  0  0  0
    4.5057   -1.8576   -5.7118 H   0  0  0  0  0
    3.6622   -1.6611   -9.0064 H   0  0  0  0  0
    3.5098    1.9124   -0.4328 H   0  0  0  0  0
    3.2318    1.0721    2.5080 H   0  0  0  0  0
    1.9580    1.8414    1.6038 H   0  0  0  0  0
    2.1816    4.2016    0.8087 H   0  0  0  0  0
    3.1736    6.4063    1.2984 H   0  0  0  0  0
    5.1990    6.5799    2.7187 H   0  0  0  0  0
    6.2363    4.5301    3.6528 H   0  0  0  0  0
    5.2648    2.3209    3.1842 H   0  0  0  0  0
    5.6794    1.6468   -1.4516 H   0  0  0  0  0
    8.0383    0.4554   -0.6431 H   0  0  0  0  0
    5.1017   -0.4502    2.1767 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2 12  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 36  1  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL330837

>  <PubChem CID>
10087973

>  <Formula>
C18H23N3O3

>  <Molecular Weight>
329.400000

>  <IUPAC Name>
5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=NOCCCCC(=O)O)C(CC1=CC=CC=C1)N2C=CN=C2

>  <Isomeric SMILES>
C/C(=N\OCCCCC(=O)O)/C(CC1=CC=CC=C1)N2C=CN=C2

>  <InChI Std. ID>
InChI=1S/C18H23N3O3/c1-15(20-24-12-6-5-9-18(22)23)17(21-11-10-19-14-21)13-16-7-3-2-4-8-16/h2-4,7-8,10-11,14,17H,5-6,9,12-13H2,1H3,(H,22,23)/b20-15+

>  <InChI Key>
BCYFFYZXYAKMJO-HMMYKYKNSA-N

