
 CHEMBL525543

 45 49  0  0  0  0  0  0  0  0999 V2000
    0.3468    3.5803    1.8006 C   0  0  0  0  0
    1.6583    3.6280    2.3483 O   0  0  0  0  0
    2.6834    3.9100    1.4831 C   0  0  0  0  0
    3.9451    3.9601    2.0944 C   0  0  0  0  0
    5.0399    4.2543    1.2791 C   0  0  0  0  0
    4.9314    4.4960   -0.0819 C   0  0  0  0  0
    3.6695    4.4303   -0.6871 C   0  0  0  0  0
    2.5501    4.1352    0.1089 C   0  0  0  0  0
    6.1578    4.7768   -0.6275 N   0  0  0  0  0
    7.0207    4.7139    0.3632 C   0  0  0  0  0
    6.3820    4.3671    1.5292 N   0  0  0  0  0
    8.3664    4.9218    0.3083 N   0  0  0  0  0
    8.9081    5.3454   -0.9925 C   0  0  0  0  0
    8.7784    6.8624   -1.1371 C   0  0  0  0  0
    9.4124    7.5828    0.0604 C   0  0  0  0  0
    8.9521    7.0186    1.4129 C   0  0  0  0  0
    9.0920    5.4981    1.4412 C   0  0  0  0  0
    9.2414    9.0619   -0.0086 C   0  0  0  0  0
    8.0920    9.8371    0.0234 C   0  0  0  0  0
    8.2250   11.2283   -0.0431 C   0  0  0  0  0
    9.4929   11.8259   -0.1412 C   0  0  0  0  0
   10.6430   11.0374   -0.1757 C   0  0  0  0  0
   10.4800    9.6643   -0.1080 C   0  0  0  0  0
   11.5079    8.6355   -0.1181 C   0  0  0  0  0
   12.7078    8.8053   -0.1880 O   0  0  0  0  0
   10.8592    7.4371   -0.0237 O   0  0  0  0  0
   -0.3492    3.3697    2.6183 H   0  0  0  0  0
    0.2556    2.7711    1.0686 H   0  0  0  0  0
    0.0641    4.5440    1.3641 H   0  0  0  0  0
    4.0555    3.7785    3.1580 H   0  0  0  0  0
    3.5694    4.6056   -1.7525 H   0  0  0  0  0
    1.5851    4.0900   -0.3852 H   0  0  0  0  0
    6.8307    4.2026    2.4142 H   0  0  0  0  0
    8.4090    4.8364   -1.8265 H   0  0  0  0  0
    9.9639    5.0521   -1.0527 H   0  0  0  0  0
    9.2632    7.1671   -2.0732 H   0  0  0  0  0
    7.7178    7.1314   -1.2216 H   0  0  0  0  0
    9.5509    7.4389    2.2310 H   0  0  0  0  0
    7.9064    7.2923    1.6034 H   0  0  0  0  0
   10.1503    5.2163    1.3712 H   0  0  0  0  0
    8.7461    5.1034    2.4024 H   0  0  0  0  0
    7.1073    9.3835    0.0987 H   0  0  0  0  0
    7.3366   11.8566   -0.0186 H   0  0  0  0  0
    9.5766   12.9093   -0.1911 H   0  0  0  0  0
   11.6314   11.4795   -0.2512 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 33  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 44  1  0  0  0
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 23 24  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL525543

>  <PubChem CID>
22325338

>  <Formula>
C20H19N3O3

>  <Molecular Weight>
349.390000

>  <IUPAC Name>
1'-(6-methoxy-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC2=C(C=C1)N=C(N2)N3CCC4(CC3)C5=CC=CC=C5C(=O)O4

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)N=C(N2)N3CCC4(CC3)C5=CC=CC=C5C(=O)O4

>  <InChI Std. ID>
InChI=1S/C20H19N3O3/c1-25-13-6-7-16-17(12-13)22-19(21-16)23-10-8-20(9-11-23)15-5-3-2-4-14(15)18(24)26-20/h2-7,12H,8-11H2,1H3,(H,21,22)

>  <InChI Key>
BFRHFFHUPOVDTN-UHFFFAOYSA-N

