
 CHEMBL1808416

 83 89  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1808416

>  <PubChem CID>
9872866

>  <Formula>
C33H41N5O4

>  <Molecular Weight>
571.722000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1COCCN1CCN2C3=CC=CC=C3N(C(=O)C(C2=O)NC(=O)NC4=CC=CC=C4)CC56CC7CC(C5)CC(C7)C6

>  <Isomeric SMILES>
C1COCCN1CCN2C3=CC=CC=C3N(C(=O)C(C2=O)NC(=O)NC4=CC=CC=C4)CC56CC7CC(C5)CC(C7)C6

>  <InChI Std. ID>
InChI=1S/C33H41N5O4/c39-30-29(35-32(41)34-26-6-2-1-3-7-26)31(40)38(22-33-19-23-16-24(20-33)18-25(17-23)21-33)28-9-5-4-8-27(28)37(30)11-10-36-12-14-42-15-13-36/h1-9,23-25,29H,10-22H2,(H2,34,35,41)

>  <InChI Key>
BGFWRBNIYHWASL-UHFFFAOYSA-N

