
 CHEMBL314846

 72 74  0  0  0  0  0  0  0  0999 V2000
    7.2228    7.3848   -5.1107 C   0  0  0  0  0
    6.8815    7.0980   -3.6486 C   0  0  0  0  0
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    4.6061    3.9685   -2.2652 H   0  0  0  0  0
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    8.6914   -1.0657   -4.0775 H   0  0  0  0  0
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   12.7682   -0.5774    2.3640 H   0  0  0  0  0
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   12.8962    4.6849    0.3868 H   0  0  0  0  0
   14.6626    4.5510    0.4736 H   0  0  0  0  0
  1  2  1  0  0  0
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M  CHG  2  37   1  39  -1
M  END

>  <Chemical Name>
CHEMBL314846

>  <PubChem CID>
44318234

>  <Formula>
C29H33IN6O3

>  <Molecular Weight>
640.526000

>  <IUPAC Name>
N,N-diethyl-2-[(3R)-3-[(3-methylphenyl)carbamoylamino]-5-(1-methylpyridin-1-ium-2-yl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetamide;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)C(=O)CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=CC(=C3)C)C4=CC=CC=[N+]4C.[I-]

>  <Isomeric SMILES>
CCN(CC)C(=O)CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)C)C4=CC=CC=[N+]4C.[I-]

>  <InChI Std. ID>
InChI=1S/C29H32N6O3.HI/c1-5-34(6-2)25(36)19-35-23-15-8-7-14-22(23)26(24-16-9-10-17-33(24)4)31-27(28(35)37)32-29(38)30-21-13-11-12-20(3)18-21;/h7-18,27H,5-6,19H2,1-4H3,(H-,30,32,38);1H/t27-;/m0./s1

>  <InChI Key>
BKTVLOZOMSMHRD-YCBFMBTMSA-N

