
 CHEMBL324557

 75 80  0  0  0  0  0  0  0  0999 V2000
    3.7149    1.1943    2.7404 C   0  0  0  0  0
    2.9019    0.7190    1.5608 C   0  0  0  0  0
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    4.4268   -3.2020    2.1393 C   0  0  0  0  0
    5.4800   -3.5088    3.0003 C   0  0  0  0  0
    6.5992   -4.1843    2.5178 C   0  0  0  0  0
    6.6671   -4.5523    1.1748 C   0  0  0  0  0
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    3.7784    3.5482   -0.9079 O   0  0  0  0  0
    5.2853    3.7591    0.7219 O   0  0  0  0  0
    4.6012    0.5673    2.8657 H   0  0  0  0  0
    3.1100    1.1089    3.6492 H   0  0  0  0  0
    3.9888    2.2450    2.6287 H   0  0  0  0  0
    5.3727    1.3689    0.9568 H   0  0  0  0  0
    6.5220    1.6458   -1.1894 H   0  0  0  0  0
    5.0919    1.2473   -2.0883 H   0  0  0  0  0
    7.2160   -0.8493   -3.3196 H   0  0  0  0  0
    6.3230   -2.0945   -5.2681 H   0  0  0  0  0
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    3.1814    0.5501   -1.7877 H   0  0  0  0  0
    0.5447    0.8686   -0.3293 H   0  0  0  0  0
    1.5221    2.2751   -0.6716 H   0  0  0  0  0
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    1.6543    2.6421   -5.5422 H   0  0  0  0  0
    2.5539    1.4410   -3.5880 H   0  0  0  0  0
    1.9452    3.0180   -3.0968 H   0  0  0  0  0
   -0.7812    3.1620   -5.6753 H   0  0  0  0  0
   -0.0286    4.0436   -4.3481 H   0  0  0  0  0
   -2.1754    3.0097   -3.6111 H   0  0  0  0  0
   -2.3825    0.5236   -3.5385 H   0  0  0  0  0
   -2.1817    1.0849   -5.1965 H   0  0  0  0  0
   -0.3373    3.2357   -1.9546 H   0  0  0  0  0
   -1.3034    1.8015   -1.6246 H   0  0  0  0  0
    2.4091   -3.2691    0.4641 H   0  0  0  0  0
    3.2059   -4.0135   -0.8952 H   0  0  0  0  0
    3.5606   -2.6666    2.5247 H   0  0  0  0  0
    5.4289   -3.2162    4.0453 H   0  0  0  0  0
    7.4235   -4.4158    3.1866 H   0  0  0  0  0
    7.5474   -5.0652    0.7971 H   0  0  0  0  0
    5.6841   -4.5385   -0.7339 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL324557

>  <PubChem CID>
10839906

>  <Formula>
C32H36N2O5

>  <Molecular Weight>
528.649000

>  <IUPAC Name>
(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)N1C(CC(=O)C2=CC=CC=C2N(C(=O)C1CC34CC5CC(C3)CC(C5)C4)CC6=CC=CC=C6)C(=O)O

>  <Isomeric SMILES>
CC(=O)N1[C@@H](CC(=O)C2=CC=CC=C2N(C(=O)[C@H]1CC34CC5CC(C3)CC(C5)C4)CC6=CC=CC=C6)C(=O)O

>  <InChI Std. ID>
InChI=1S/C32H36N2O5/c1-20(35)34-27(31(38)39)14-29(36)25-9-5-6-10-26(25)33(19-21-7-3-2-4-8-21)30(37)28(34)18-32-15-22-11-23(16-32)13-24(12-22)17-32/h2-10,22-24,27-28H,11-19H2,1H3,(H,38,39)/t22?,23?,24?,27-,28+,32?/m0/s1

>  <InChI Key>
CJXMKJCVLPYHOA-ATBKSVPBSA-N

