
 CHEMBL282646

108113  0  0  0  0  0  0  0  0999 V2000
    9.1144    1.9683   13.5665 C   0  0  0  0  0
    8.1639    3.1069   13.7906 C   0  0  0  0  0
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    1.9130   18.5401   10.0835 H   0  0  0  0  0
    5.9359   20.0299    9.8575 H   0  0  0  0  0
    3.7750   21.2831   11.0086 H   0  0  0  0  0
    2.2757   20.8509   10.2178 H   0  0  0  0  0
    3.4970   20.2188    7.4611 H   0  0  0  0  0
    3.7255   21.8343    6.8603 H   0  0  0  0  0
    1.4092   21.1540    6.4890 H   0  0  0  0  0
    1.1819   20.7656    8.1876 H   0  0  0  0  0
    1.6467   23.5181    6.9527 H   0  0  0  0  0
    0.1986   22.9564    7.7848 H   0  0  0  0  0
    1.6786   24.4645    9.1790 H   0  0  0  0  0
    1.3466   22.9108    9.9273 H   0  0  0  0  0
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    9.2290    5.4942    5.8119 H   0  0  0  0  0
    8.2904    6.3344    4.5268 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL282646

>  <PubChem CID>
44280373

>  <Formula>
C44H51N7O6

>  <Molecular Weight>
773.935000

>  <IUPAC Name>
3-[[2-[3-[1-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenoxy]acetyl]amino]-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC(=CC=C4)OCC(=O)NCCC(=O)NCCCOC5=CC=CC(=C5)CN6CCCCC6)C

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC(=CC=C4)OCC(=O)NCCC(=O)NCCCOC5=CC=CC(=C5)CN6CCCCC6)C

>  <InChI Std. ID>
InChI=1S/C44H51N7O6/c1-31-12-8-15-34(26-31)47-44(55)49-42-43(54)50(2)38-19-5-4-18-37(38)41(48-42)33-14-10-17-36(28-33)57-30-40(53)46-22-20-39(52)45-21-11-25-56-35-16-9-13-32(27-35)29-51-23-6-3-7-24-51/h4-5,8-10,12-19,26-28,42H,3,6-7,11,20-25,29-30H2,1-2H3,(H,45,52)(H,46,53)(H2,47,49,55)

>  <InChI Key>
HTOJUIVQXWRKOG-UHFFFAOYSA-N

