
 CHEMBL420459

 81 85  0  0  0  0  0  0  0  0999 V2000
    3.4225    0.2371    1.3790 C   0  0  0  0  0
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    9.4879    9.2234   -2.3757 H   0  0  0  0  0
    7.7492   10.8058   -3.1713 H   0  0  0  0  0
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    4.8917    7.6141   -3.2842 H   0  0  0  0  0
    3.5701    6.4047    1.4988 H   0  0  0  0  0
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    2.8497    8.1367   -0.0097 H   0  0  0  0  0
    1.8752    4.7023    1.3830 H   0  0  0  0  0
    1.5317    5.0372   -0.2928 H   0  0  0  0  0
    0.6546    7.2564    0.1938 H   0  0  0  0  0
   -0.7866    5.0352    0.6403 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL420459

>  <PubChem CID>
44331524

>  <Formula>
C32H42N4O3

>  <Molecular Weight>
530.713000

>  <IUPAC Name>
1-[1,5-bis(1-cyclopentylpropan-2-yl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CC1CCCC1)N2C3=CC=CC=C3N(C(=O)C(C2=O)NC(=O)NC4=CC=CC=C4)C(C)CC5CCCC5

>  <Isomeric SMILES>
CC(CC1CCCC1)N2C3=CC=CC=C3N(C(=O)C(C2=O)NC(=O)NC4=CC=CC=C4)C(C)CC5CCCC5

>  <InChI Std. ID>
InChI=1S/C32H42N4O3/c1-22(20-24-12-6-7-13-24)35-27-18-10-11-19-28(27)36(23(2)21-25-14-8-9-15-25)31(38)29(30(35)37)34-32(39)33-26-16-4-3-5-17-26/h3-5,10-11,16-19,22-25,29H,6-9,12-15,20-21H2,1-2H3,(H2,33,34,39)

>  <InChI Key>
BFTFDRAHMJBMSG-UHFFFAOYSA-N

