
 CHEMBL498396

 41 45  0  0  0  0  0  0  0  0999 V2000
   -1.4563    0.5304    1.3368 C   0  0  0  0  0
   -2.8906    0.0446    1.5383 C   0  0  0  0  0
   -3.6849    0.3511    0.3485 N   0  0  0  0  0
   -3.1890   -0.3033   -0.8717 C   0  0  0  0  0
   -1.7614    0.1555   -1.1674 C   0  0  0  0  0
   -0.8589   -0.0616    0.0529 C   0  0  0  0  0
    0.5398    0.3987   -0.1776 C   0  0  0  0  0
    1.0413    1.6669   -0.4292 C   0  0  0  0  0
    2.4224    1.8160   -0.5970 C   0  0  0  0  0
    3.2821    0.7071   -0.5136 C   0  0  0  0  0
    2.7680   -0.5651   -0.2631 C   0  0  0  0  0
    1.3979   -0.6811   -0.1014 C   0  0  0  0  0
    0.6265   -1.8834    0.1714 C   0  0  0  0  0
    1.0563   -3.0098    0.3109 O   0  0  0  0  0
   -0.6802   -1.4945    0.2522 O   0  0  0  0  0
   -4.2999    1.5543    0.1919 C   0  0  0  0  0
   -4.5076    2.2126   -0.9261 N   0  0  0  0  0
   -5.2230    3.3380   -0.5843 C   0  0  0  0  0
   -5.4497    3.3725    0.7878 C   0  0  0  0  0
   -4.8626    2.2234    1.2507 N   0  0  0  0  0
   -6.1528    4.3977    1.4281 C   0  0  0  0  0
   -6.6452    5.4293    0.6176 C   0  0  0  0  0
   -6.4407    5.4242   -0.7640 C   0  0  0  0  0
   -5.7307    4.3848   -1.3718 C   0  0  0  0  0
   -5.5517    4.4048   -2.7005 F   0  0  0  0  0
   -0.8630    0.2354    2.2117 H   0  0  0  0  0
   -1.4448    1.6271    1.2914 H   0  0  0  0  0
   -2.9006   -1.0400    1.7053 H   0  0  0  0  0
   -3.3103    0.4873    2.4478 H   0  0  0  0  0
   -3.8390   -0.1072   -1.7334 H   0  0  0  0  0
   -3.2101   -1.3906   -0.7247 H   0  0  0  0  0
   -1.3858   -0.4062   -2.0319 H   0  0  0  0  0
   -1.7685    1.2163   -1.4489 H   0  0  0  0  0
    0.3852    2.5301   -0.4972 H   0  0  0  0  0
    2.8388    2.8020   -0.7949 H   0  0  0  0  0
    4.3531    0.8425   -0.6472 H   0  0  0  0  0
    3.4144   -1.4345   -0.1960 H   0  0  0  0  0
   -4.8868    1.8913    2.1999 H   0  0  0  0  0
   -6.3177    4.3990    2.5007 H   0  0  0  0  0
   -7.2015    6.2469    1.0725 H   0  0  0  0  0
   -6.8333    6.2261   -1.3821 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 24  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL498396

>  <PubChem CID>
44580546

>  <Formula>
C19H16FN3O2

>  <Molecular Weight>
337.354000

>  <IUPAC Name>
1'-(4-fluoro-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC12C3=CC=CC=C3C(=O)O2)C4=NC5=C(N4)C=CC=C5F

>  <Isomeric SMILES>
C1CN(CCC12C3=CC=CC=C3C(=O)O2)C4=NC5=C(N4)C=CC=C5F

>  <InChI Std. ID>
InChI=1S/C19H16FN3O2/c20-14-6-3-7-15-16(14)22-18(21-15)23-10-8-19(9-11-23)13-5-2-1-4-12(13)17(24)25-19/h1-7H,8-11H2,(H,21,22)

>  <InChI Key>
AIZJPOGTTHGYIG-UHFFFAOYSA-N

