
 CHEMBL3577306

 71 75  0  0  0  0  0  0  0  0999 V2000
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    4.9704   -1.1715   -2.2378 H   0  0  0  0  0
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    9.9923   -0.5718   -3.9147 H   0  0  0  0  0
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   11.4082   -2.1457   -2.3855 H   0  0  0  0  0
   10.0994   -2.2733   -1.2013 H   0  0  0  0  0
   12.7514   -1.1327   -0.7003 H   0  0  0  0  0
   12.2195   -2.5921   -0.2102 H   0  0  0  0  0
    6.3233   -0.3801   -6.3397 H   0  0  0  0  0
    6.0329    1.3354   -6.1847 H   0  0  0  0  0
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    1.3385   -0.6181  -10.5061 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3577306

>  <PubChem CID>
122177630

>  <Formula>
C31H32N4O4

>  <Molecular Weight>
524.621000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)C3C4=C(C=C(N4)C(=O)O)N(C(=O)C(N3)CCCN)CCC5=CC=C(C=C5)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3C4=C(C=C(N4)C(=O)O)N(C(=O)[C@@H](N3)CCCN)CCC5=CC=C(C=C5)O

>  <InChI Std. ID>
InChI=1S/C31H32N4O4/c32-17-4-7-25-30(37)35(18-16-20-8-14-24(36)15-9-20)27-19-26(31(38)39)34-29(27)28(33-25)23-12-10-22(11-13-23)21-5-2-1-3-6-21/h1-3,5-6,8-15,19,25,28,33-34,36H,4,7,16-18,32H2,(H,38,39)/t25-,28+/m0/s1

>  <InChI Key>
IWZSKBNLFSKRNE-LBNVMWSVSA-N

