
 CHEMBL3577307

 67 71  0  0  0  0  0  0  0  0999 V2000
    1.8423    1.5489    1.4845 C   0  0  0  0  0
    1.9822    0.2128    1.8275 C   0  0  0  0  0
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    2.5621    2.2843    1.8323 H   0  0  0  0  0
    2.8164   -0.1023    2.4493 H   0  0  0  0  0
    1.2030   -1.7519    1.6970 H   0  0  0  0  0
    0.6714    2.9982    0.4375 H   0  0  0  0  0
   -1.3320    2.5163   -0.8166 H   0  0  0  0  0
   -3.0032    0.9321   -1.6711 H   0  0  0  0  0
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    0.5816   -4.9241   -3.6088 H   0  0  0  0  0
    1.6794   -3.4305    0.1364 H   0  0  0  0  0
    4.2304   -5.1407   -3.1919 H   0  0  0  0  0
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   -1.2607   -8.8142    3.5249 H   0  0  0  0  0
   -3.2300   -4.5798   -4.0554 H   0  0  0  0  0
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   -2.6604   -2.6765  -10.4478 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
  9 44  1  0  0  0
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 11 24  1  0  0  0
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 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
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 35 65  1  0  0  0
 36 66  1  0  0  0
 37 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577307

>  <PubChem CID>
122177631

>  <Formula>
C29H30N4O4

>  <Molecular Weight>
498.583000

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

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC=C2C3C4=C(C=C(N4)C(=O)O)N(C(=O)C(N3)CCCN)CCC5=CC=C(C=C5)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC=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/C29H30N4O4/c30-15-4-9-23-28(35)33(16-14-18-10-12-20(34)13-11-18)25-17-24(29(36)37)32-27(25)26(31-23)22-8-3-6-19-5-1-2-7-21(19)22/h1-3,5-8,10-13,17,23,26,31-32,34H,4,9,14-16,30H2,(H,36,37)/t23-,26-/m0/s1

>  <InChI Key>
HDBUPMKLYFPHHI-OZXSUGGESA-N

