
 CHEMBL1808417

 83 89  0  0  0  0  0  0  0  0999 V2000
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    9.7629    5.3304    3.7688 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1808417

>  <PubChem CID>
19700615

>  <Formula>
C33H40FN5O4

>  <Molecular Weight>
589.712000

>  <IUPAC Name>
1-[1-(1-adamantylmethyl)-7-fluoro-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COCCN1CCN2C3=C(C=CC(=C3)F)N(C(=O)C(C2=O)NC(=O)NC4=CC=CC=C4)CC56CC7CC(C5)CC(C7)C6

>  <Isomeric SMILES>
C1COCCN1CCN2C3=C(C=CC(=C3)F)N(C(=O)C(C2=O)NC(=O)NC4=CC=CC=C4)CC56CC7CC(C5)CC(C7)C6

>  <InChI Std. ID>
InChI=1S/C33H40FN5O4/c34-25-6-7-27-28(17-25)38(9-8-37-10-12-43-13-11-37)30(40)29(36-32(42)35-26-4-2-1-3-5-26)31(41)39(27)21-33-18-22-14-23(19-33)16-24(15-22)20-33/h1-7,17,22-24,29H,8-16,18-21H2,(H2,35,36,42)

>  <InChI Key>
BLDKSPMUUHPOSY-UHFFFAOYSA-N

