
 CHEMBL496327

 47 51  0  0  0  0  0  0  0  0999 V2000
    1.5061    2.7252    0.8858 C   0  0  0  0  0
    2.9307    2.7401    0.7852 O   0  0  0  0  0
    3.4152    2.1055   -0.3111 C   0  0  0  0  0
    2.7462    1.5531   -1.1711 O   0  0  0  0  0
    4.9045    2.1665   -0.3411 C   0  0  0  0  0
    5.5581    1.5279   -1.4115 C   0  0  0  0  0
    6.9543    1.5913   -1.4308 C   0  0  0  0  0
    7.7046    2.2404   -0.4598 C   0  0  0  0  0
    7.0460    2.8739    0.6033 C   0  0  0  0  0
    5.6436    2.8301    0.6522 C   0  0  0  0  0
    9.0462    2.1328   -0.7240 N   0  0  0  0  0
    9.1411    1.4383   -1.8356 C   0  0  0  0  0
    7.8943    1.0829   -2.2885 N   0  0  0  0  0
   10.2669    1.0212   -2.4740 N   0  0  0  0  0
   10.3639    1.1028   -3.9336 C   0  0  0  0  0
   10.8511    2.4921   -4.3434 C   0  0  0  0  0
   12.1766    2.8260   -3.6459 C   0  0  0  0  0
   12.0954    2.6351   -2.1272 C   0  0  0  0  0
   11.5450    1.2518   -1.7847 C   0  0  0  0  0
   12.6944    4.1703   -4.0282 C   0  0  0  0  0
   12.1780    5.4358   -3.7951 C   0  0  0  0  0
   12.8834    6.5432   -4.2802 C   0  0  0  0  0
   14.0863    6.3774   -4.9875 C   0  0  0  0  0
   14.5988    5.1008   -5.2156 C   0  0  0  0  0
   13.8802    4.0253   -4.7221 C   0  0  0  0  0
   14.2027    2.6109   -4.8229 C   0  0  0  0  0
   15.1653    2.1194   -5.3750 O   0  0  0  0  0
   13.2048    1.9402   -4.1754 O   0  0  0  0  0
    1.2266    3.2506    1.8033 H   0  0  0  0  0
    1.1359    1.6972    0.9491 H   0  0  0  0  0
    1.0570    3.2489    0.0362 H   0  0  0  0  0
    5.0015    1.0061   -2.1846 H   0  0  0  0  0
    7.6187    3.3804    1.3726 H   0  0  0  0  0
    5.1428    3.3220    1.4833 H   0  0  0  0  0
    7.7156    0.4941   -3.0851 H   0  0  0  0  0
    9.4097    0.8844   -4.4258 H   0  0  0  0  0
   11.0649    0.3368   -4.2880 H   0  0  0  0  0
   10.9724    2.5106   -5.4339 H   0  0  0  0  0
   10.0886    3.2395   -4.0888 H   0  0  0  0  0
   13.0879    2.7385   -1.6706 H   0  0  0  0  0
   11.4537    3.4062   -1.6823 H   0  0  0  0  0
   12.2582    0.4784   -2.0969 H   0  0  0  0  0
   11.4430    1.1413   -0.6977 H   0  0  0  0  0
   11.2498    5.5749   -3.2474 H   0  0  0  0  0
   12.4981    7.5464   -4.1074 H   0  0  0  0  0
   14.6207    7.2501   -5.3569 H   0  0  0  0  0
   15.5272    4.9508   -5.7577 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 13 35  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 28  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
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 26 28  1  0  0  0
 26 27  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL496327

>  <PubChem CID>
20587808

>  <Formula>
C21H19N3O4

>  <Molecular Weight>
377.400000

>  <IUPAC Name>
methyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C21H19N3O4/c1-27-18(25)13-6-7-16-17(12-13)23-20(22-16)24-10-8-21(9-11-24)15-5-3-2-4-14(15)19(26)28-21/h2-7,12H,8-11H2,1H3,(H,22,23)

>  <InChI Key>
HEZGTATZCDHJOU-UHFFFAOYSA-N

