
 CHEMBL1915856

 62 65  0  0  0  0  0  0  0  0999 V2000
    0.9037    0.4181   -0.5495 C   0  0  0  0  0
    2.3625    0.1184   -0.3337 C   0  0  0  0  0
    3.2793    1.1788   -0.2835 C   0  0  0  0  0
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    4.2257   -1.4498   -0.0785 C   0  0  0  0  0
    2.8390   -1.1961   -0.1451 C   0  0  0  0  0
    1.8555   -2.2992   -0.0228 C   0  0  0  0  0
    1.1458   -2.5691   -0.9927 O   0  0  0  0  0
    1.7932   -3.1016    1.0999 N   0  0  0  0  0
    2.4588   -3.0373    2.3457 C   0  0  0  0  0
    2.7253   -1.8853    3.1011 C   0  0  0  0  0
    3.4949   -1.9685    4.2695 C   0  0  0  0  0
    3.9389   -3.2012    4.7433 C   0  0  0  0  0
    3.5834   -4.3742    4.0740 C   0  0  0  0  0
    2.8513   -4.2798    2.8774 C   0  0  0  0  0
    3.9921   -5.7215    4.6232 C   0  0  0  0  0
    5.2580   -6.2752    4.0206 C   0  0  0  0  0
    5.9381   -5.7986    3.1279 O   0  0  0  0  0
    5.6056   -7.4531    4.5826 O   0  0  0  0  0
    1.9502   -0.3672    2.8353 Cl  0  0  0  0  0
    4.8069   -2.8375   -0.0539 C   0  0  0  0  0
    5.3932    2.0723    0.0956 O   0  0  0  0  0
    6.7358    2.0836   -0.4002 C   0  0  0  0  0
    6.7677    2.5466   -1.8596 C   0  0  0  0  0
    8.1928    2.4570   -2.4082 C   0  0  0  0  0
    8.2051    2.8380   -3.8258 N   0  0  0  0  0
    7.4434    3.9963   -4.0824 C   0  0  0  0  0
    7.5194    4.6863   -5.3027 C   0  0  0  0  0
    6.7573    5.8369   -5.5451 C   0  0  0  0  0
    5.8913    6.3240   -4.5718 C   0  0  0  0  0
    5.7748    5.6510   -3.3612 C   0  0  0  0  0
    6.5236    4.4932   -3.1292 C   0  0  0  0  0
    6.3142    3.9117   -1.8991 O   0  0  0  0  0
    9.4742    2.6701   -4.5236 C   0  0  0  0  0
    0.2868   -0.0354    0.2322 H   0  0  0  0  0
    0.5842    0.0449   -1.5277 H   0  0  0  0  0
    0.7096    1.4959   -0.5275 H   0  0  0  0  0
    2.9299    2.2065   -0.3654 H   0  0  0  0  0
    6.1668   -0.5683    0.1442 H   0  0  0  0  0
    1.3261   -3.9729    0.8771 H   0  0  0  0  0
    3.7143   -1.0702    4.8432 H   0  0  0  0  0
    4.5248   -3.2366    5.6595 H   0  0  0  0  0
    2.6185   -5.1944    2.3337 H   0  0  0  0  0
    3.1816   -6.4390    4.4491 H   0  0  0  0  0
    4.1337   -5.6423    5.7080 H   0  0  0  0  0
    6.4260   -7.7100    4.1105 H   0  0  0  0  0
    5.0465   -3.1369    0.9695 H   0  0  0  0  0
    5.7276   -2.8702   -0.6479 H   0  0  0  0  0
    4.1312   -3.5732   -0.5005 H   0  0  0  0  0
    7.2460    1.1263   -0.2661 H   0  0  0  0  0
    7.2725    2.8103    0.2218 H   0  0  0  0  0
    6.0722    1.9402   -2.4555 H   0  0  0  0  0
    8.5651    1.4308   -2.3063 H   0  0  0  0  0
    8.8672    3.1189   -1.8479 H   0  0  0  0  0
    8.1683    4.3388   -6.0999 H   0  0  0  0  0
    6.8413    6.3479   -6.5007 H   0  0  0  0  0
    5.3010    7.2165   -4.7585 H   0  0  0  0  0
    5.0921    6.0135   -2.5977 H   0  0  0  0  0
    9.9927    1.7737   -4.1646 H   0  0  0  0  0
   10.1365    3.5271   -4.3580 H   0  0  0  0  0
    9.3216    2.5270   -5.5981 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
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 30 31  2  0  0  0
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 31 32  1  0  0  0
 31 58  1  0  0  0
 32 33  2  0  0  0
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 35 60  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1915856

>  <PubChem CID>
11409320

>  <Formula>
C27H27ClN2O5

>  <Molecular Weight>
494.972000

>  <IUPAC Name>
2-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC(=C1C(=O)NC2=C(C=CC(=C2)CC(=O)O)Cl)C)OCC3CN(C4=CC=CC=C4O3)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C(=O)NC2=C(C=CC(=C2)CC(=O)O)Cl)C)OC[C@@H]3CN(C4=CC=CC=C4O3)C

>  <InChI Std. ID>
InChI=1S/C27H27ClN2O5/c1-16-10-19(34-15-20-14-30(3)23-6-4-5-7-24(23)35-20)11-17(2)26(16)27(33)29-22-12-18(13-25(31)32)8-9-21(22)28/h4-12,20H,13-15H2,1-3H3,(H,29,33)(H,31,32)/t20-/m0/s1

>  <InChI Key>
PHKSNMJTGYQRRJ-FQEVSTJZSA-N

