
 CHEMBL536729

 62 66  0  0  0  0  0  0  0  0999 V2000
    0.5155    0.6083    1.6507 C   0  0  0  0  0
   -0.9131    0.5203    1.1038 C   0  0  0  0  0
   -1.0626   -0.5438    0.1022 N   0  0  0  0  0
   -0.5706   -1.8415    0.5623 C   0  0  0  0  0
    0.8555   -1.7318    1.1083 C   0  0  0  0  0
    0.9563   -0.7420    2.2901 C   0  0  0  0  0
    0.1987   -1.0306    3.5438 N   0  0  0  0  0
   -0.3598   -2.2963    3.8836 C   0  0  0  0  0
   -1.4904   -2.2792    4.7052 C   0  0  0  0  0
   -1.9356   -0.9492    5.2056 C   0  0  0  0  0
   -0.7845   -0.1600    5.5130 O   0  0  0  0  0
    0.1584   -0.0273    4.5321 C   0  0  0  0  0
    0.9308    0.9267    4.5647 O   0  0  0  0  0
   -2.1882   -3.4583    4.9988 C   0  0  0  0  0
   -1.7096   -4.6736    4.5227 C   0  0  0  0  0
   -0.5238   -4.7189    3.7974 C   0  0  0  0  0
    0.1575   -3.5333    3.4984 C   0  0  0  0  0
   -2.5661   -6.1258    4.8584 Cl  0  0  0  0  0
   -2.4411   -0.6334   -0.4429 C   0  0  0  0  0
   -3.5221   -0.9493    0.6129 C   0  0  0  0  0
   -3.7756   -0.1637    1.5234 O   0  0  0  0  0
   -4.1660   -2.1607    0.4161 N   0  0  0  0  0
   -5.1714   -2.7362    1.2408 C   0  0  0  0  0
   -5.3894   -2.2871    2.5515 C   0  0  0  0  0
   -6.4042   -2.8274    3.3440 C   0  0  0  0  0
   -7.2278   -3.8225    2.8357 C   0  0  0  0  0
   -7.0205   -4.2986    1.5412 C   0  0  0  0  0
   -5.9735   -3.7938    0.7470 C   0  0  0  0  0
   -5.7572   -4.3358   -0.6325 C   0  0  0  0  0
   -5.1487   -3.6615   -1.4644 O   0  0  0  0  0
   -6.2363   -5.6791   -1.0462 C   0  0  0  0  0
   -6.1016   -6.7989   -0.2164 C   0  0  0  0  0
   -6.5507   -8.0471   -0.6540 C   0  0  0  0  0
   -7.1121   -8.1836   -1.9241 C   0  0  0  0  0
   -7.2226   -7.0750   -2.7630 C   0  0  0  0  0
   -6.7815   -5.8243   -2.3278 C   0  0  0  0  0
    1.2019    0.8661    0.8325 H   0  0  0  0  0
    0.5734    1.4481    2.3474 H   0  0  0  0  0
   -1.1670    1.4839    0.6461 H   0  0  0  0  0
   -1.5801    0.3788    1.9579 H   0  0  0  0  0
   -1.2390   -2.2729    1.3125 H   0  0  0  0  0
   -0.5520   -2.5397   -0.2835 H   0  0  0  0  0
    1.2611   -2.7166    1.3281 H   0  0  0  0  0
    1.5071   -1.3690    0.2986 H   0  0  0  0  0
    2.0083   -0.6505    2.5892 H   0  0  0  0  0
   -2.5609   -0.4284    4.4722 H   0  0  0  0  0
   -2.5065   -1.0565    6.1339 H   0  0  0  0  0
   -3.0937   -3.4266    5.5990 H   0  0  0  0  0
   -0.1137   -5.6710    3.4703 H   0  0  0  0  0
    1.1251   -3.6196    3.0204 H   0  0  0  0  0
   -2.4616   -1.3822   -1.2439 H   0  0  0  0  0
   -2.7135    0.3164   -0.9185 H   0  0  0  0  0
   -4.0866   -2.5828   -0.5126 H   0  0  0  0  0
   -4.7769   -1.5071    2.9930 H   0  0  0  0  0
   -6.5579   -2.4512    4.3527 H   0  0  0  0  0
   -8.0347   -4.2235    3.4447 H   0  0  0  0  0
   -7.7037   -5.0562    1.1657 H   0  0  0  0  0
   -5.6396   -6.7196    0.7643 H   0  0  0  0  0
   -6.4530   -8.9177   -0.0095 H   0  0  0  0  0
   -7.4523   -9.1585   -2.2662 H   0  0  0  0  0
   -7.6451   -7.1859   -3.7589 H   0  0  0  0  0
   -6.8605   -4.9651   -2.9907 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8 17  1  0  0  0
  8  9  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 58  1  0  0  0
 33 34  2  0  0  0
 33 59  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 35 36  2  0  0  0
 35 61  1  0  0  0
 36 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL536729

>  <PubChem CID>
10459934

>  <Formula>
C28H26ClN3O4

>  <Molecular Weight>
503.983000

>  <IUPAC Name>
N-(2-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1N2C3=C(COC2=O)C=C(C=C3)Cl)CC(=O)NC4=CC=CC=C4C(=O)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCC1N2C3=C(COC2=O)C=C(C=C3)Cl)CC(=O)NC4=CC=CC=C4C(=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H26ClN3O4/c29-21-10-11-25-20(16-21)18-36-28(35)32(25)22-12-14-31(15-13-22)17-26(33)30-24-9-5-4-8-23(24)27(34)19-6-2-1-3-7-19/h1-11,16,22H,12-15,17-18H2,(H,30,33)

>  <InChI Key>
RWZIMWXVJRYMQR-UHFFFAOYSA-N

