
 CHEMBL333718

 70 73  0  0  0  0  0  0  0  0999 V2000
    8.6324    3.1473    5.1484 C   0  0  0  0  0
    8.9165    3.3228    3.6853 C   0  0  0  0  0
    7.9304    3.8530    2.8364 C   0  0  0  0  0
    8.1689    4.0152    1.4688 C   0  0  0  0  0
    9.4088    3.6226    0.9502 C   0  0  0  0  0
   10.3869    3.0712    1.7816 C   0  0  0  0  0
   10.1402    2.9182    3.1443 C   0  0  0  0  0
    7.2417    4.5817    0.5696 N   0  0  0  0  0
    5.9612    5.0117    0.8390 C   0  0  0  0  0
    5.3565    4.9035    1.8951 O   0  0  0  0  0
    5.4191    5.6649   -0.2445 N   0  0  0  0  0
    4.0580    6.2415   -0.2137 C   0  0  0  0  0
    4.0390    7.4536    0.6970 C   0  0  0  0  0
    2.6751    8.1287    0.8535 C   0  0  0  0  0
    2.4432    9.0130   -0.3593 C   0  0  0  0  0
    2.2520   10.3938   -0.0975 C   0  0  0  0  0
    2.0233   11.3070   -1.1186 C   0  0  0  0  0
    1.9849   10.8578   -2.4252 C   0  0  0  0  0
    2.1582    9.4980   -2.6995 C   0  0  0  0  0
    2.3804    8.5440   -1.6839 C   0  0  0  0  0
    2.5180    7.1521   -2.0293 N   0  0  0  0  0
    3.6861    6.4659   -1.6915 C   0  0  0  0  0
    4.3312    5.8533   -2.5610 O   0  0  0  0  0
    1.9158    6.6761   -3.2890 C   0  0  0  0  0
    0.4020    6.8387   -3.4004 C   0  0  0  0  0
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   -1.9538    4.2126   -2.3792 C   0  0  0  0  0
   -2.2816    6.6627   -2.0757 C   0  0  0  0  0
   -2.2550    5.6513   -4.3977 C   0  0  0  0  0
    1.4844    7.2954    1.3266 C   0  0  0  0  0
    1.6589    6.2363    2.2352 C   0  0  0  0  0
    0.5618    5.5600    2.7806 C   0  0  0  0  0
   -0.7337    5.9400    2.4465 C   0  0  0  0  0
   -0.9319    6.9948    1.5641 C   0  0  0  0  0
    0.1639    7.6638    1.0098 C   0  0  0  0  0
    7.9988    3.9593    5.5210 H   0  0  0  0  0
    9.5581    3.1658    5.7333 H   0  0  0  0  0
    8.1255    2.1930    5.3202 H   0  0  0  0  0
    6.9831    4.1491    3.2766 H   0  0  0  0  0
    9.6308    3.7350   -0.1075 H   0  0  0  0  0
   11.3426    2.7622    1.3664 H   0  0  0  0  0
   10.9084    2.4870    3.7822 H   0  0  0  0  0
    7.5613    4.7221   -0.3763 H   0  0  0  0  0
    5.7200    5.3599   -1.1639 H   0  0  0  0  0
    3.3943    5.4533    0.1586 H   0  0  0  0  0
    4.7792    8.1860    0.3426 H   0  0  0  0  0
    4.3905    7.1675    1.6960 H   0  0  0  0  0
    2.8281    8.8116    1.7048 H   0  0  0  0  0
    2.2709   10.7654    0.9267 H   0  0  0  0  0
    1.8760   12.3592   -0.8916 H   0  0  0  0  0
    1.8145   11.5577   -3.2392 H   0  0  0  0  0
    2.1306    9.2198   -3.7492 H   0  0  0  0  0
    2.1195    5.6014   -3.4005 H   0  0  0  0  0
    2.4071    7.1380   -4.1533 H   0  0  0  0  0
   -1.5479    3.4160   -3.0135 H   0  0  0  0  0
   -3.0274    4.0379   -2.2530 H   0  0  0  0  0
   -1.4672    4.1077   -1.4022 H   0  0  0  0  0
   -2.2591    7.6560   -2.5338 H   0  0  0  0  0
   -1.7237    6.7327   -1.1399 H   0  0  0  0  0
   -3.3283    6.4395   -1.8433 H   0  0  0  0  0
   -2.0485    6.6080   -4.8869 H   0  0  0  0  0
   -3.3415    5.5122   -4.3807 H   0  0  0  0  0
   -1.8161    4.8752   -5.0347 H   0  0  0  0  0
    2.6530    5.9313    2.5591 H   0  0  0  0  0
    0.7236    4.7487    3.4861 H   0  0  0  0  0
   -1.5857    5.4270    2.8841 H   0  0  0  0  0
   -1.9413    7.3103    1.3118 H   0  0  0  0  0
   -0.0409    8.4977    0.3411 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 22  1  0  0  0
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 22 23  2  0  0  0
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 31 64  1  0  0  0
 31 65  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 66  1  0  0  0
 34 35  2  0  0  0
 34 67  1  0  0  0
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 36 37  2  0  0  0
 36 69  1  0  0  0
 37 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL333718

>  <PubChem CID>
10458620

>  <Formula>
C30H33N3O4

>  <Molecular Weight>
499.611000

>  <IUPAC Name>
tert-butyl 2-[(3R,5R)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC2CC(C3=CC=CC=C3N(C2=O)CC(=O)OC(C)(C)C)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)N[C@@H]2C[C@@H](C3=CC=CC=C3N(C2=O)CC(=O)OC(C)(C)C)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C30H33N3O4/c1-20-11-10-14-22(17-20)31-29(36)32-25-18-24(21-12-6-5-7-13-21)23-15-8-9-16-26(23)33(28(25)35)19-27(34)37-30(2,3)4/h5-17,24-25H,18-19H2,1-4H3,(H2,31,32,36)/t24-,25-/m1/s1

>  <InChI Key>
CLMCTKVZMVJCQP-JWQCQUIFSA-N

