
 CHEMBL3577302

 65 69  0  0  0  0  0  0  0  0999 V2000
    1.6108    4.4467   -0.5175 C   0  0  0  0  0
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  1  2  2  0  0  0
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  1 38  1  0  0  0
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  2 39  1  0  0  0
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  3 40  1  0  0  0
  4  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3577302

>  <PubChem CID>
122177626

>  <Formula>
C29H28N4O4

>  <Molecular Weight>
496.567000

>  <IUPAC Name>
(3S)-3-(3-aminopropyl)-1-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-yl-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carboxylic acid

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)C3=NC(C(=O)N(C4=C3NC(=C4)C(=O)O)CCC5=CC=C(C=C5)O)CCCN

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)C3=N[C@H](C(=O)N(C4=C3NC(=C4)C(=O)O)CCC5=CC=C(C=C5)O)CCCN

>  <InChI Std. ID>
InChI=1S/C29H28N4O4/c30-14-3-6-23-28(35)33(15-13-18-7-11-22(34)12-8-18)25-17-24(29(36)37)32-27(25)26(31-23)21-10-9-19-4-1-2-5-20(19)16-21/h1-2,4-5,7-12,16-17,23,32,34H,3,6,13-15,30H2,(H,36,37)/t23-/m0/s1

>  <InChI Key>
IIDDMSBKPMOGIT-QHCPKHFHSA-N

