
 CHEMBL95259

 67 71  0  0  0  0  0  0  0  0999 V2000
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    7.0307    1.3243    2.3233 N   0  0  0  0  0
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   13.0105    1.5950    5.2043 C   0  0  0  0  0
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   12.1502    2.1906    6.0480 O   0  0  0  0  0
    7.2398    4.1079    5.4135 C   0  0  0  0  0
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    9.0746    5.6435    5.9129 C   0  0  0  0  0
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    7.6398    4.8951    7.6922 C   0  0  0  0  0
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   -0.2929    2.2325    3.3467 H   0  0  0  0  0
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    3.4073   -0.2250    4.6098 H   0  0  0  0  0
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    7.6297    1.6505    6.3120 H   0  0  0  0  0
    6.6056    2.9466    1.1232 H   0  0  0  0  0
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    8.5898   -0.5651    2.0628 H   0  0  0  0  0
   10.6321   -1.7030    1.7124 H   0  0  0  0  0
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    6.0155    3.6206    7.1423 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL95259

>  <PubChem CID>
44328895

>  <Formula>
C29H27N5O6

>  <Molecular Weight>
541.564000

>  <IUPAC Name>
3-[[2,4-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCN(C1)C(=O)CN2C3=CC=CC=C3N(C(=O)C(C2=O)NC(=O)NC4=CC=CC(=C4)C(=O)O)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CCN(C1)C(=O)CN2C3=CC=CC=C3N(C(=O)C(C2=O)NC(=O)NC4=CC=CC(=C4)C(=O)O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C29H27N5O6/c35-24(32-15-6-7-16-32)18-33-22-13-4-5-14-23(22)34(21-11-2-1-3-12-21)27(37)25(26(33)36)31-29(40)30-20-10-8-9-19(17-20)28(38)39/h1-5,8-14,17,25H,6-7,15-16,18H2,(H,38,39)(H2,30,31,40)

>  <InChI Key>
DKGOEZIRYKWHII-UHFFFAOYSA-N

