
 CHEMBL304112

 70 75  0  0  0  0  0  0  0  0999 V2000
    1.8996    2.1052   -0.3396 C   0  0  0  0  0
    0.8312    2.4343    0.7373 C   0  0  0  0  0
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    1.1537    1.9958    1.6912 H   0  0  0  0  0
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    4.5832    1.5843   -1.0533 H   0  0  0  0  0
    5.0969    0.7338   -3.3483 H   0  0  0  0  0
    5.1644   -0.9124   -2.7315 H   0  0  0  0  0
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    6.9595    1.3551   -1.7135 H   0  0  0  0  0
    9.9189   -2.7587   -5.2208 H   0  0  0  0  0
   11.0895   -1.8351   -7.2367 H   0  0  0  0  0
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    9.3968    2.0723   -6.4630 H   0  0  0  0  0
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  1  6  1  0  0  0
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  1 42  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL304112

>  <PubChem CID>
15050955

>  <Formula>
C30H30N6O4

>  <Molecular Weight>
538.608000

>  <IUPAC Name>
2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3C2=O)CC(=O)N4C5=CC=CC=C5C(=O)NC6=C4N=CC=C6

>  <Isomeric SMILES>
C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3C2=O)CC(=O)N4C5=CC=CC=C5C(=O)NC6=C4N=CC=C6

>  <InChI Std. ID>
InChI=1S/C30H30N6O4/c37-26(36-25-12-4-3-10-23(25)28(38)32-24-11-7-13-31-27(24)36)20-34-18-16-33(17-19-34)14-5-6-15-35-29(39)21-8-1-2-9-22(21)30(35)40/h1-4,7-13H,5-6,14-20H2,(H,32,38)

>  <InChI Key>
BVHKIDFKISASAG-UHFFFAOYSA-N

