
 CHEMBL539084

 66 69  0  0  0  0  0  0  0  0999 V2000
    3.6595    1.6003   -5.6365 C   0  0  0  0  0
    4.6666    1.1711   -4.6104 C   0  0  0  0  0
    6.0312    1.1707   -4.9082 C   0  0  0  0  0
    6.9724    0.7855   -3.9423 C   0  0  0  0  0
    6.5613    0.3600   -2.6605 C   0  0  0  0  0
    5.1713    0.3927   -2.3707 C   0  0  0  0  0
    4.2436    0.7885   -3.3369 C   0  0  0  0  0
    7.5530   -0.0449   -1.6783 N   0  0  0  0  0
    8.8813    0.1907   -1.9926 C   0  0  0  0  0
    9.7646    0.0611   -1.1686 O   0  0  0  0  0
    9.2519    0.6000   -3.2305 O   0  0  0  0  0
    8.4204    0.8673   -4.2927 C   0  0  0  0  0
    7.0969   -0.6265   -0.3725 C   0  0  0  0  0
    6.2973   -1.9524   -0.5704 C   0  0  0  0  0
    7.2078   -3.1281   -0.9308 C   0  0  0  0  0
    8.1629   -3.3969    0.1647 N   0  0  0  0  0
    9.0135   -2.2046    0.3817 C   0  0  0  0  0
    8.1597   -0.9549    0.7153 C   0  0  0  0  0
    8.9914   -4.5733   -0.1953 C   0  0  0  0  0
    9.8439   -5.0829    0.9467 C   0  0  0  0  0
    9.7156   -4.6001    2.0587 O   0  0  0  0  0
   10.7695   -6.0566    0.6917 N   0  0  0  0  0
   11.7197   -6.6158    1.6174 C   0  0  0  0  0
   11.7088   -6.3724    3.0140 C   0  0  0  0  0
   12.6869   -6.9377    3.8394 C   0  0  0  0  0
   13.6972   -7.7385    3.3034 C   0  0  0  0  0
   13.7026   -8.0024    1.9239 C   0  0  0  0  0
   12.7256   -7.4496    1.0969 C   0  0  0  0  0
   14.6342   -8.2643    4.1366 O   0  0  0  0  0
   15.9291   -8.5396    3.8217 C   0  0  0  0  0
   16.6316   -7.8034    2.8436 C   0  0  0  0  0
   17.9653   -8.1068    2.5576 C   0  0  0  0  0
   18.6101   -9.1399    3.2413 C   0  0  0  0  0
   17.9243   -9.8663    4.2186 C   0  0  0  0  0
   16.5906   -9.5634    4.5118 C   0  0  0  0  0
    3.1573   -2.0221    1.9118 Cl  0  0  0  0  0
    4.1457    1.8830   -6.5948 H   0  0  0  0  0
    2.9499    0.7701   -5.8346 H   0  0  0  0  0
    3.0959    2.4794   -5.2590 H   0  0  0  0  0
    6.3698    1.4883   -5.8879 H   0  0  0  0  0
    4.7824    0.1316   -1.3999 H   0  0  0  0  0
    3.1893    0.8022   -3.0885 H   0  0  0  0  0
    8.6503    0.1721   -5.1278 H   0  0  0  0  0
    8.6372    1.9040   -4.6270 H   0  0  0  0  0
    6.4318    0.1355    0.0886 H   0  0  0  0  0
    5.5152   -1.8873   -1.3454 H   0  0  0  0  0
    5.7820   -2.2110    0.3811 H   0  0  0  0  0
    6.5579   -4.0197   -1.0773 H   0  0  0  0  0
    7.7353   -2.9189   -1.8900 H   0  0  0  0  0
    9.6960   -2.3572    1.2407 H   0  0  0  0  0
    9.6602   -2.0706   -0.5026 H   0  0  0  0  0
    7.6168   -1.1949    1.6575 H   0  0  0  0  0
    8.7827   -0.0689    0.9561 H   0  0  0  0  0
    9.6570   -4.3125   -1.0500 H   0  0  0  0  0
    8.3492   -5.4221   -0.5196 H   0  0  0  0  0
   10.8318   -6.3841   -0.2853 H   0  0  0  0  0
   10.9674   -5.7639    3.4955 H   0  0  0  0  0
   12.6654   -6.7402    4.9041 H   0  0  0  0  0
   14.4591   -8.6404    1.4865 H   0  0  0  0  0
   12.7586   -7.6635    0.0357 H   0  0  0  0  0
   16.1541   -6.9907    2.3124 H   0  0  0  0  0
   18.4995   -7.5384    1.8072 H   0  0  0  0  0
   19.6428   -9.3741    3.0173 H   0  0  0  0  0
   18.4267  -10.6639    4.7503 H   0  0  0  0  0
   16.0667  -10.1300    5.2713 H   0  0  0  0  0
    2.0043   -1.4335    2.3767 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 40  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 41  1  0  0  0
  7 42  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 43  1  0  0  0
 12 44  1  0  0  0
 13 18  1  0  0  0
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 15 16  1  0  0  0
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 19 20  1  0  0  0
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 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 65  1  0  0  0
 36 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL539084

>  <PubChem CID>
10481363

>  <Formula>
C28H30ClN3O4

>  <Molecular Weight>
508.015000

>  <IUPAC Name>
2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)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)OC5=CC=CC=C5.Cl

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N(C(=O)OC2)C3CCN(CC3)CC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5.Cl

>  <InChI Std. ID>
InChI=1S/C28H29N3O4.ClH/c1-20-7-12-26-21(17-20)19-34-28(33)31(26)23-13-15-30(16-14-23)18-27(32)29-22-8-10-25(11-9-22)35-24-5-3-2-4-6-24;/h2-12,17,23H,13-16,18-19H2,1H3,(H,29,32);1H

>  <InChI Key>
RPHTWGCGKVSCEF-UHFFFAOYSA-N

