
 CHEMBL298158

 85 90  0  0  0  0  0  0  0  0999 V2000
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   11.6700   -4.9260   -7.5558 H   0  0  0  0  0
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    7.8016   -3.7489  -12.1571 H   0  0  0  0  0
    7.6573   -4.9311  -10.0543 H   0  0  0  0  0
    5.9939    4.2262    2.0023 H   0  0  0  0  0
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    6.1994    3.3957    4.1378 H   0  0  0  0  0
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    8.8482    3.0527    4.5629 H   0  0  0  0  0
    9.5239    1.4945    4.0943 H   0  0  0  0  0
   10.1132    3.2794    2.4700 H   0  0  0  0  0
    9.1766    1.9996    1.7082 H   0  0  0  0  0
    8.1708    4.7174    2.6574 H   0  0  0  0  0
    8.3750    4.1916    0.9977 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL298158

>  <PubChem CID>
10940858

>  <Formula>
C35H42N6O2

>  <Molecular Weight>
578.761000

>  <IUPAC Name>
1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-phenylpiperazin-1-yl)phenyl]urea

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=C(C=C3)N4CCN(CC4)C5=CC=CC=C5)C6CCCCC6

>  <Isomeric SMILES>
CCCN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=C(C=C3)N4CCN(CC4)C5=CC=CC=C5)C6CCCCC6

>  <InChI Std. ID>
InChI=1S/C35H42N6O2/c1-2-21-41-31-16-10-9-15-30(31)32(26-11-5-3-6-12-26)37-33(34(41)42)38-35(43)36-27-17-19-29(20-18-27)40-24-22-39(23-25-40)28-13-7-4-8-14-28/h4,7-10,13-20,26,33H,2-3,5-6,11-12,21-25H2,1H3,(H2,36,38,43)

>  <InChI Key>
CLXUEGHSINIKNK-UHFFFAOYSA-N

