
 CHEMBL98231

 78 81  0  0  0  0  0  0  0  0999 V2000
    3.1340    0.7494    4.8663 C   0  0  0  0  0
    1.9713    1.7622    4.7599 C   0  0  0  0  0
    0.7780    0.9815    4.1488 C   0  0  0  0  0
    1.5173    2.1898    6.1746 C   0  0  0  0  0
    2.4037    2.9951    3.9264 C   0  0  0  0  0
    1.7245    3.3446    2.7441 C   0  0  0  0  0
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    3.1334    5.2717    2.4194 C   0  0  0  0  0
    3.9128    4.9416    3.5477 C   0  0  0  0  0
    3.4799    3.8319    4.3088 C   0  0  0  0  0
    4.0803    3.5630    5.5062 O   0  0  0  0  0
    5.1517    5.8121    3.8820 C   0  0  0  0  0
    4.6957    6.9828    4.7721 C   0  0  0  0  0
    6.2940    5.0468    4.5939 C   0  0  0  0  0
    5.8120    6.4039    2.6042 C   0  0  0  0  0
    1.2728    4.7676    0.7500 C   0  0  0  0  0
    0.3377    4.0122    0.4652 O   0  0  0  0  0
    1.6488    5.9234   -0.1730 C   0  0  0  0  0
    0.6273    6.9478   -0.1638 N   0  0  0  0  0
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   -3.6664   11.4592    2.1051 C   0  0  0  0  0
   -4.3601   12.4676    3.0240 C   0  0  0  0  0
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   -2.8322   14.2349    2.1494 C   0  0  0  0  0
   -2.1767   13.1748    1.2619 C   0  0  0  0  0
    4.0002    1.1481    5.4019 H   0  0  0  0  0
    3.4774    0.4404    3.8720 H   0  0  0  0  0
    2.8221   -0.1532    5.4054 H   0  0  0  0  0
    1.0146    0.5959    3.1504 H   0  0  0  0  0
   -0.1193    1.6072    4.0749 H   0  0  0  0  0
    0.5117    0.1167    4.7692 H   0  0  0  0  0
    2.3314    2.5933    6.7826 H   0  0  0  0  0
    1.1116    1.3376    6.7331 H   0  0  0  0  0
    0.7344    2.9555    6.1217 H   0  0  0  0  0
    0.8909    2.7430    2.3892 H   0  0  0  0  0
    3.3625    6.1845    1.8845 H   0  0  0  0  0
    4.0435    4.3883    6.0187 H   0  0  0  0  0
    3.9369    7.5944    4.2695 H   0  0  0  0  0
    5.5363    7.6394    5.0236 H   0  0  0  0  0
    4.2580    6.6285    5.7118 H   0  0  0  0  0
    6.5353    4.1148    4.0701 H   0  0  0  0  0
    6.0658    4.8101    5.6363 H   0  0  0  0  0
    7.2103    5.6489    4.6333 H   0  0  0  0  0
    6.0442    5.6156    1.8781 H   0  0  0  0  0
    6.7499    6.9204    2.8422 H   0  0  0  0  0
    5.1817    7.1498    2.1091 H   0  0  0  0  0
    1.7853    5.5039   -1.1773 H   0  0  0  0  0
    2.6196    6.3600    0.0611 H   0  0  0  0  0
   -0.2544    5.2391   -2.2994 H   0  0  0  0  0
   -2.4826    5.5539   -3.3369 H   0  0  0  0  0
   -4.0057    7.3373   -2.5392 H   0  0  0  0  0
   -3.3348    8.8370   -0.6819 H   0  0  0  0  0
    1.0036    8.9504    2.3080 H   0  0  0  0  0
   -1.0080    9.4343    2.4879 H   0  0  0  0  0
   -2.4897    8.9918    1.6775 H   0  0  0  0  0
   -2.0695   10.8494   -0.0248 H   0  0  0  0  0
   -0.5538   11.2009    0.7913 H   0  0  0  0  0
   -3.7228   10.4871    2.6054 H   0  0  0  0  0
   -4.2217   11.3769    1.1617 H   0  0  0  0  0
   -5.4097   12.1827    3.1594 H   0  0  0  0  0
   -3.8923   12.4422    4.0166 H   0  0  0  0  0
   -4.8816   13.9451    1.5466 H   0  0  0  0  0
   -4.6994   14.5951    3.1762 H   0  0  0  0  0
   -2.7931   15.2102    1.6508 H   0  0  0  0  0
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   -2.6481   13.1923    0.2701 H   0  0  0  0  0
   -1.1244   13.4528    1.1265 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
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  1 39  1  0  0  0
  2  5  1  0  0  0
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  6  7  1  0  0  0
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  7  8  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
  9 12  1  0  0  0
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 20 21  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL98231

>  <PubChem CID>
1047178

>  <Formula>
C30H42N4O2

>  <Molecular Weight>
490.692000

>  <IUPAC Name>
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)CN2C3=CC=CC=C3N(C2=N)CCN4CCCCC4

>  <Isomeric SMILES>
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)CN2C3=CC=CC=C3N(C2=N)CCN4CCCCC4

>  <InChI Std. ID>
InChI=1S/C30H42N4O2/c1-29(2,3)22-18-21(19-23(27(22)36)30(4,5)6)26(35)20-34-25-13-9-8-12-24(25)33(28(34)31)17-16-32-14-10-7-11-15-32/h8-9,12-13,18-19,31,36H,7,10-11,14-17,20H2,1-6H3

>  <InChI Key>
AVEDPTZUFCVDIR-UHFFFAOYSA-N

