
 CHEMBL537187

 60 62  0  0  0  0  0  0  0  0999 V2000
    1.3930    1.6736   -1.1337 C   0  0  0  0  0
    2.8737    1.4753   -0.9895 C   0  0  0  0  0
    3.7708    2.3923   -1.5415 C   0  0  0  0  0
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    3.3664    0.3766   -0.2836 C   0  0  0  0  0
    7.1131    0.8928   -0.6354 N   0  0  0  0  0
    7.9128    1.9488   -1.0486 C   0  0  0  0  0
    9.1103    1.9581   -0.8483 O   0  0  0  0  0
    7.3877    3.0293   -1.6749 O   0  0  0  0  0
    6.0627    3.2516   -1.9628 C   0  0  0  0  0
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    7.2252   -1.6453   -0.8515 C   0  0  0  0  0
    7.9864   -1.7804   -2.1733 C   0  0  0  0  0
    9.4460   -1.9018   -1.9670 N   0  0  0  0  0
    9.9635   -0.7448   -1.2098 C   0  0  0  0  0
    9.1998   -0.5146    0.1341 C   0  0  0  0  0
    9.9347   -3.1827   -1.4052 C   0  0  0  0  0
    9.4292   -4.4049   -2.1388 C   0  0  0  0  0
    9.6211   -4.4962   -3.3397 O   0  0  0  0  0
    8.8208   -5.4045   -1.4271 N   0  0  0  0  0
    8.3181   -6.6575   -1.9238 C   0  0  0  0  0
    8.1869   -6.9756   -3.2949 C   0  0  0  0  0
    7.6761   -8.2199   -3.6905 C   0  0  0  0  0
    7.2926   -9.1820   -2.7328 C   0  0  0  0  0
    7.4373   -8.8634   -1.3729 C   0  0  0  0  0
    7.9311   -7.6217   -0.9792 C   0  0  0  0  0
    6.7391  -10.5241   -3.1083 C   0  0  0  0  0
    6.5934  -11.3696   -2.2368 O   0  0  0  0  0
    6.3178  -10.8906   -4.5070 C   0  0  0  0  0
    2.0409   -2.4151    3.1817 Cl  0  0  0  0  0
    1.1567    2.5914   -1.7140 H   0  0  0  0  0
    0.9278    1.7655   -0.1299 H   0  0  0  0  0
    0.9500    0.8038   -1.6628 H   0  0  0  0  0
    3.3964    3.2621   -2.0688 H   0  0  0  0  0
    5.0592   -0.6748    0.4278 H   0  0  0  0  0
    2.6797   -0.3298    0.1670 H   0  0  0  0  0
    5.9328    3.3220   -3.0631 H   0  0  0  0  0
    5.7852    4.2278   -1.5108 H   0  0  0  0  0
    7.2277   -0.4420    0.9792 H   0  0  0  0  0
    6.1513   -1.6738   -1.0963 H   0  0  0  0  0
    7.4275   -2.5533   -0.2431 H   0  0  0  0  0
    7.6028   -2.6566   -2.7369 H   0  0  0  0  0
    7.7752   -0.8873   -2.8025 H   0  0  0  0  0
   11.0467   -0.8753   -0.9935 H   0  0  0  0  0
    9.9081    0.1223   -1.8884 H   0  0  0  0  0
    9.3817   -1.4013    0.7766 H   0  0  0  0  0
    9.6204    0.3267    0.7213 H   0  0  0  0  0
    9.6940   -3.2650   -0.3275 H   0  0  0  0  0
   11.0430   -3.1963   -1.4930 H   0  0  0  0  0
    8.7497   -5.2641   -0.4077 H   0  0  0  0  0
    8.4545   -6.2873   -4.0757 H   0  0  0  0  0
    7.5993   -8.4145   -4.7474 H   0  0  0  0  0
    7.1550   -9.5743   -0.6064 H   0  0  0  0  0
    8.0204   -7.4093    0.0790 H   0  0  0  0  0
    6.4010  -10.0718   -5.2406 H   0  0  0  0  0
    5.2487  -11.1918   -4.4843 H   0  0  0  0  0
    6.9210  -11.7501   -4.8654 H   0  0  0  0  0
    0.6730   -2.5089    3.0683 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
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 20 22  1  0  0  0
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 22 23  1  0  0  0
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 24 25  1  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 29 31  1  0  0  0
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 31 58  1  0  0  0
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 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL537187

>  <PubChem CID>
11753884

>  <Formula>
C24H28ClN3O4

>  <Molecular Weight>
457.955000

>  <IUPAC Name>
N-(4-acetylphenyl)-2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC2=C(C=C1)N(C(=O)OC2)C3CCN(CC3)CC(=O)NC4=CC=C(C=C4)C(=O)C.Cl

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N(C(=O)OC2)C3CCN(CC3)CC(=O)NC4=CC=C(C=C4)C(=O)C.Cl

>  <InChI Std. ID>
InChI=1S/C24H27N3O4.ClH/c1-16-3-8-22-19(13-16)15-31-24(30)27(22)21-9-11-26(12-10-21)14-23(29)25-20-6-4-18(5-7-20)17(2)28;/h3-8,13,21H,9-12,14-15H2,1-2H3,(H,25,29);1H

>  <InChI Key>
BNUYGRIEXDQDJU-UHFFFAOYSA-N

