
 CHEMBL477821

 59 63  0  0  0  0  0  0  0  0999 V2000
    1.1312   -1.8689   -1.1098 C   0  0  0  0  0
    2.2978   -2.7166   -1.6161 C   0  0  0  0  0
    2.9121   -2.1473   -2.8260 N   0  0  0  0  0
    3.2807   -0.7289   -2.6352 C   0  0  0  0  0
    2.1390    0.1280   -2.0913 C   0  0  0  0  0
    1.5927   -0.4405   -0.7678 C   0  0  0  0  0
    2.5728   -0.3770    0.3728 N   0  0  0  0  0
    2.0117   -1.0542    1.5583 C   0  0  0  0  0
    2.8010   -0.8676    2.8486 C   0  0  0  0  0
    3.1360    0.5865    3.1578 C   0  0  0  0  0
    3.7370    1.2519    1.9244 C   0  0  0  0  0
    2.9360    1.0276    0.6456 C   0  0  0  0  0
    2.0430    1.3350    3.7838 N   0  0  0  0  0
    2.0922    1.8544    5.0991 C   0  0  0  0  0
    3.0854    1.8310    6.0568 C   0  0  0  0  0
    2.8142    2.4495    7.2855 C   0  0  0  0  0
    1.5730    3.0703    7.5333 C   0  0  0  0  0
    0.5755    3.0891    6.5598 C   0  0  0  0  0
    0.8747    2.4741    5.3617 C   0  0  0  0  0
    0.0718    2.3540    4.2403 N   0  0  0  0  0
    0.7683    1.6571    3.2501 C   0  0  0  0  0
    0.2941    1.4085    2.1562 O   0  0  0  0  0
    4.1236   -2.8862   -3.2385 C   0  0  0  0  0
    3.9798   -4.3891   -3.3610 C   0  0  0  0  0
    4.5939   -5.2026   -2.3870 C   0  0  0  0  0
    4.5201   -6.5940   -2.4580 C   0  0  0  0  0
    3.8253   -7.1970   -3.5011 C   0  0  0  0  0
    3.2020   -6.4079   -4.4680 C   0  0  0  0  0
    3.2769   -5.0112   -4.4019 C   0  0  0  0  0
    2.4938   -4.1094   -5.6492 Cl  0  0  0  0  0
    0.3538   -1.8198   -1.8857 H   0  0  0  0  0
    0.6461   -2.3579   -0.2586 H   0  0  0  0  0
    1.8895   -3.7084   -1.8427 H   0  0  0  0  0
    3.0416   -2.8439   -0.8202 H   0  0  0  0  0
    4.1432   -0.6375   -1.9624 H   0  0  0  0  0
    3.5846   -0.3096   -3.6027 H   0  0  0  0  0
    2.4669    1.1673   -1.9857 H   0  0  0  0  0
    1.3273    0.1582   -2.8313 H   0  0  0  0  0
    0.7023    0.1415   -0.4916 H   0  0  0  0  0
    2.0094   -2.1352    1.3757 H   0  0  0  0  0
    0.9676   -0.7766    1.7233 H   0  0  0  0  0
    2.2579   -1.3250    3.6843 H   0  0  0  0  0
    3.7433   -1.4256    2.7512 H   0  0  0  0  0
    3.9446    0.5514    3.8966 H   0  0  0  0  0
    3.8721    2.3266    2.0950 H   0  0  0  0  0
    4.7429    0.8360    1.7679 H   0  0  0  0  0
    2.0577    1.6781    0.6475 H   0  0  0  0  0
    3.5743    1.3883   -0.1693 H   0  0  0  0  0
    4.0474    1.3622    5.8916 H   0  0  0  0  0
    3.5747    2.4534    8.0643 H   0  0  0  0  0
    1.3920    3.5416    8.4976 H   0  0  0  0  0
   -0.3810    3.5603    6.7366 H   0  0  0  0  0
   -0.8643    2.6955    4.1158 H   0  0  0  0  0
    4.9402   -2.6770   -2.5326 H   0  0  0  0  0
    4.4744   -2.5009   -4.2048 H   0  0  0  0  0
    5.1384   -4.7481   -1.5608 H   0  0  0  0  0
    5.0065   -7.2028   -1.7002 H   0  0  0  0  0
    3.7687   -8.2807   -3.5627 H   0  0  0  0  0
    2.6589   -6.8881   -5.2784 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL477821

>  <PubChem CID>
10251795

>  <Formula>
C24H29ClN4O

>  <Molecular Weight>
424.973000

>  <IUPAC Name>
3-[1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC1N2CCC(CC2)N3C4=CC=CC=C4NC3=O)CC5=CC=CC=C5Cl

>  <Isomeric SMILES>
C1CN(CCC1N2CCC(CC2)N3C4=CC=CC=C4NC3=O)CC5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C24H29ClN4O/c25-21-6-2-1-5-18(21)17-27-13-9-19(10-14-27)28-15-11-20(12-16-28)29-23-8-4-3-7-22(23)26-24(29)30/h1-8,19-20H,9-17H2,(H,26,30)

>  <InChI Key>
AQMPTYUVSBXZPZ-UHFFFAOYSA-N

