
 CHEMBL38041

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.6820    6.8968   -5.7231 C   0  0  0  0  0
    4.4691    5.5858   -5.6839 C   0  0  0  0  0
    5.9744    5.8505   -5.7151 C   0  0  0  0  0
    4.0945    4.7715   -4.5373 N   0  0  0  0  0
    3.5093    3.4996   -4.5951 C   0  0  0  0  0
    3.1945    2.7159   -5.6904 C   0  0  0  0  0
    2.6181    1.4654   -5.4517 C   0  0  0  0  0
    2.3647    1.0306   -4.1405 C   0  0  0  0  0
    2.6921    1.8341   -3.0436 C   0  0  0  0  0
    3.2698    3.0685   -3.2881 C   0  0  0  0  0
    3.7335    4.0609   -2.3902 N   0  0  0  0  0
    4.2452    5.1433   -3.1797 C   0  0  0  0  0
    4.7191    6.1965   -2.7792 O   0  0  0  0  0
    3.6623    3.9570   -1.0010 C   0  0  0  0  0
    3.0400    3.0698   -0.4130 O   0  0  0  0  0
    4.4164    5.0354   -0.2200 C   0  0  0  0  0
    4.4267    4.7891    1.3057 C   0  0  0  0  0
    5.6079    5.5076    2.0057 C   0  0  0  0  0
    5.2433    6.8222    2.7172 C   0  0  0  0  0
    4.7002    7.8736    1.7481 C   0  0  0  0  0
    3.1907    7.6481    1.7461 C   0  0  0  0  0
    2.9784    6.4619    2.6881 C   0  0  0  0  0
    3.0588    5.1053    1.9629 C   0  0  0  0  0
    4.1199    6.5109    3.6155 N   0  0  0  0  0
    3.9477    7.5006    4.6751 C   0  0  0  0  0
    2.6043    6.7029   -5.6924 H   0  0  0  0  0
    3.8994    7.4502   -6.6429 H   0  0  0  0  0
    3.9267    7.5475   -4.8775 H   0  0  0  0  0
    4.2206    5.0386   -6.5988 H   0  0  0  0  0
    6.3038    6.4443   -4.8566 H   0  0  0  0  0
    6.2526    6.3942   -6.6240 H   0  0  0  0  0
    6.5322    4.9078   -5.7006 H   0  0  0  0  0
    3.3877    3.0327   -6.7079 H   0  0  0  0  0
    2.3640    0.8183   -6.2889 H   0  0  0  0  0
    1.9131    0.0543   -3.9746 H   0  0  0  0  0
    2.4935    1.4757   -2.0392 H   0  0  0  0  0
    3.9704    6.0056   -0.4465 H   0  0  0  0  0
    5.4491    5.0240   -0.5886 H   0  0  0  0  0
    4.6069    3.7126    1.4386 H   0  0  0  0  0
    6.4317    5.6828    1.3032 H   0  0  0  0  0
    6.0100    4.8205    2.7642 H   0  0  0  0  0
    6.1269    7.1859    3.2547 H   0  0  0  0  0
    4.9161    8.8837    2.1168 H   0  0  0  0  0
    5.1325    7.7926    0.7461 H   0  0  0  0  0
    2.6912    8.5426    2.1380 H   0  0  0  0  0
    2.7951    7.4757    0.7414 H   0  0  0  0  0
    2.0120    6.5258    3.2016 H   0  0  0  0  0
    2.8584    4.3186    2.7040 H   0  0  0  0  0
    2.2466    5.0373    1.2296 H   0  0  0  0  0
    4.8210    7.4959    5.3366 H   0  0  0  0  0
    3.0836    7.2387    5.2960 H   0  0  0  0  0
    3.8052    8.5225    4.3094 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 23  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
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 24 25  1  0  0  0
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 25 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL38041

>  <PubChem CID>
44283512

>  <Formula>
C20H27N3O2

>  <Molecular Weight>
341.455000

>  <IUPAC Name>
1-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)N1C2=CC=CC=C2N(C1=O)C(=O)CC3CC4CCC(C3)N4C

>  <Isomeric SMILES>
CC(C)N1C2=CC=CC=C2N(C1=O)C(=O)CC3CC4CCC(C3)N4C

>  <InChI Std. ID>
InChI=1S/C20H27N3O2/c1-13(2)22-17-6-4-5-7-18(17)23(20(22)25)19(24)12-14-10-15-8-9-16(11-14)21(15)3/h4-7,13-16H,8-12H2,1-3H3

>  <InChI Key>
DKNCSSURJOYOSO-UHFFFAOYSA-N

