
 CHEMBL31671

 91 96  0  0  0  0  0  0  0  0999 V2000
    4.8021    2.2465   -0.4888 C   0  0  0  0  0
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   -0.7775   -3.8265   -3.2759 H   0  0  0  0  0
    1.2234   -3.4120   -1.8881 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL31671

>  <PubChem CID>
44280115

>  <Formula>
C39H42N6O4

>  <Molecular Weight>
658.803000

>  <IUPAC Name>
3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]benzamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=CC(=C3)C(=O)NCCCOC4=CC=CC(=C4)CN5CCCCC5)C6=CC=CC=C6

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)C(=O)NCCCOC4=CC=CC(=C4)CN5CCCCC5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C39H42N6O4/c1-44-34-20-7-6-19-33(34)35(29-14-4-2-5-15-29)42-36(38(44)47)43-39(48)41-31-17-11-16-30(26-31)37(46)40-21-12-24-49-32-18-10-13-28(25-32)27-45-22-8-3-9-23-45/h2,4-7,10-11,13-20,25-26,36H,3,8-9,12,21-24,27H2,1H3,(H,40,46)(H2,41,43,48)/t36-/m0/s1

>  <InChI Key>
OXPFQDPMHQMMAD-BHVANESWSA-N

