
 CHEMBL123348

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.1634    0.2350   -1.8233 C   0  0  0  0  0
    2.1256    0.2486   -0.6378 C   0  0  0  0  0
    2.9301    1.5650   -0.4783 C   0  0  0  0  0
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    2.5912    3.4836    0.9688 C   0  0  0  0  0
    2.2037    4.5724    1.3726 O   0  0  0  0  0
    3.6500    2.7351    1.4550 N   0  0  0  0  0
    3.8833    1.5671    0.7300 C   0  0  0  0  0
    4.8124    0.6714    1.1113 C   0  0  0  0  0
    5.3198   -0.5689    0.4895 C   0  0  0  0  0
    5.9090   -1.4162    1.1455 O   0  0  0  0  0
    5.1823   -0.5540   -0.8489 O   0  0  0  0  0
    5.9238   -1.5459   -1.5729 C   0  0  0  0  0
    7.2994   -0.9906   -1.8856 C   0  0  0  0  0
    4.5179    3.2959    2.4883 C   0  0  0  0  0
    5.7735    3.9105    1.9045 C   0  0  0  0  0
    5.6786    4.9876    1.0138 C   0  0  0  0  0
    6.8219    5.5214    0.4166 C   0  0  0  0  0
    8.1012    5.0200    0.7050 C   0  0  0  0  0
    8.1925    3.9717    1.6337 C   0  0  0  0  0
    7.0442    3.4164    2.2190 C   0  0  0  0  0
    9.2930    5.6180    0.0596 C   0  0  0  0  0
    9.4728    7.0161    0.1710 C   0  0  0  0  0
   10.5497    7.6755   -0.4270 C   0  0  0  0  0
   11.4884    6.9516   -1.1465 C   0  0  0  0  0
   11.3501    5.5703   -1.2599 C   0  0  0  0  0
   10.2622    4.8899   -0.6709 C   0  0  0  0  0
   10.1929    3.4500   -0.8788 C   0  0  0  0  0
   11.2677    2.6368   -0.8367 N   0  0  0  0  0
   10.6842    1.4643   -1.1178 N   0  0  0  0  0
    9.3699    1.5023   -1.3475 N   0  0  0  0  0
    9.0395    2.7764   -1.2004 N   0  0  0  0  0
    3.6871    1.9581   -1.7651 C   0  0  0  0  0
    0.5594   -0.6781   -1.8020 H   0  0  0  0  0
    1.7064    0.2474   -2.7732 H   0  0  0  0  0
    0.4782    1.0875   -1.8052 H   0  0  0  0  0
    2.7863   -0.6137   -0.7461 H   0  0  0  0  0
    1.5477    0.0639    0.2784 H   0  0  0  0  0
    0.9826    2.3423    0.2477 H   0  0  0  0  0
    1.7514    3.3770   -0.9822 H   0  0  0  0  0
    5.3451    0.8185    2.0450 H   0  0  0  0  0
    5.3824   -1.7424   -2.5023 H   0  0  0  0  0
    5.9894   -2.4898   -1.0223 H   0  0  0  0  0
    7.2105   -0.0402   -2.4247 H   0  0  0  0  0
    7.8832   -1.6867   -2.4904 H   0  0  0  0  0
    7.8485   -0.7842   -0.9607 H   0  0  0  0  0
    4.7512    2.5201    3.2266 H   0  0  0  0  0
    3.9782    4.0767    3.0384 H   0  0  0  0  0
    4.7084    5.4125    0.7638 H   0  0  0  0  0
    6.7003    6.3380   -0.2941 H   0  0  0  0  0
    9.1651    3.5629    1.9044 H   0  0  0  0  0
    7.1608    2.5868    2.9130 H   0  0  0  0  0
    8.7587    7.6102    0.7404 H   0  0  0  0  0
   10.6484    8.7534   -0.3282 H   0  0  0  0  0
   12.3258    7.4568   -1.6204 H   0  0  0  0  0
   12.0941    5.0154   -1.8300 H   0  0  0  0  0
   11.2084    0.5948   -1.1603 H   0  0  0  0  0
    4.3847    2.7848   -1.5857 H   0  0  0  0  0
    2.9959    2.2854   -2.5510 H   0  0  0  0  0
    4.2596    1.1304   -2.1854 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
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  3  8  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
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 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL123348

>  <PubChem CID>
44348323

>  <Formula>
C25H27N5O3

>  <Molecular Weight>
445.523000

>  <IUPAC Name>
ethyl (2Z)-2-[3-ethyl-3-methyl-5-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrrolidin-2-ylidene]acetate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1(CC(=O)N(C1=CC(=O)OCC)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C

>  <Isomeric SMILES>
CCC\1(CC(=O)N(/C1=C\C(=O)OCC)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C

>  <InChI Std. ID>
InChI=1S/C25H27N5O3/c1-4-25(3)15-22(31)30(21(25)14-23(32)33-5-2)16-17-10-12-18(13-11-17)19-8-6-7-9-20(19)24-26-28-29-27-24/h6-14H,4-5,15-16H2,1-3H3,(H,26,27,28,29)/b21-14-

>  <InChI Key>
GOVCKLDFCNZSSA-STZFKDTASA-N

