
 CHEMBL268516

 63 67  0  0  0  0  0  0  0  0999 V2000
    4.8975   -9.1891   -2.7712 C   0  0  0  0  0
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    0.0426   -2.4461  -12.9874 N   0  0  0  0  0
    6.7549   -8.8092   -1.2134 N   0  0  0  0  0
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    6.8736   -4.1893   -3.1458 H   0  0  0  0  0
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    7.8282   -4.2438   -6.5173 H   0  0  0  0  0
    7.6332   -6.0281   -8.2025 H   0  0  0  0  0
    5.4873   -7.2321   -8.4974 H   0  0  0  0  0
    3.5580   -6.6854   -7.0999 H   0  0  0  0  0
    1.3205   -4.3970   -5.1488 H   0  0  0  0  0
    1.8102   -5.7423   -6.1351 H   0  0  0  0  0
    1.6456   -5.3335   -8.4950 H   0  0  0  0  0
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    4.8117    1.1096  -11.4734 H   0  0  0  0  0
    3.3184    1.2330  -13.4534 H   0  0  0  0  0
    1.2945   -0.1586  -13.5504 H   0  0  0  0  0
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    7.4615   -8.1260   -0.9311 H   0  0  0  0  0
    6.1036   -8.8067   -0.4224 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 36  1  0  0  0
  2  3  1  0  0  0
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  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6 16  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
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  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL268516

>  <PubChem CID>
18651340

>  <Formula>
C27H27N7O2

>  <Molecular Weight>
481.560000

>  <IUPAC Name>
(2R)-2-amino-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C(=O)NC1CCC2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)N

>  <Isomeric SMILES>
C[C@H](C(=O)N[C@@H]1CCC2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)N

>  <InChI Std. ID>
InChI=1S/C27H27N7O2/c1-17(28)26(35)29-23-15-14-20-6-2-5-9-24(20)34(27(23)36)16-18-10-12-19(13-11-18)21-7-3-4-8-22(21)25-30-32-33-31-25/h2-13,17,23H,14-16,28H2,1H3,(H,29,35)(H,30,31,32,33)/t17-,23-/m1/s1

>  <InChI Key>
MWQYKBWDPLRJJV-UZUQRXQVSA-N

