
 CHEMBL1819611

 62 65  0  0  0  0  0  0  0  0999 V2000
    5.8033    0.9805   -1.0091 C   0  0  0  0  0
    5.0535    0.6180    0.2449 C   0  0  0  0  0
    3.8086    1.1947    0.5773 C   0  0  0  0  0
    3.1856    0.8168    1.7745 C   0  0  0  0  0
    3.7800   -0.1023    2.6540 C   0  0  0  0  0
    5.0133   -0.6617    2.3178 C   0  0  0  0  0
    5.6423   -0.3056    1.1262 C   0  0  0  0  0
    3.0761   -0.4985    3.9273 C   0  0  0  0  0
    2.1613   -1.6818    3.7581 C   0  0  0  0  0
    0.9420   -1.6688    3.8135 O   0  0  0  0  0
    2.8182   -2.8429    3.5552 O   0  0  0  0  0
    3.2382    2.1453   -0.3054 N   0  0  0  0  0
    2.1781    3.0020   -0.0485 C   0  0  0  0  0
    1.4984    3.0263    0.9706 O   0  0  0  0  0
    1.9001    4.0147   -1.1199 C   0  0  0  0  0
    0.5922    4.4751   -1.3757 C   0  0  0  0  0
    0.4064    5.5068   -2.3146 C   0  0  0  0  0
    1.4800    6.0544   -3.0219 C   0  0  0  0  0
    2.7677    5.5861   -2.7756 C   0  0  0  0  0
    2.9773    4.5857   -1.8220 C   0  0  0  0  0
    1.1552    7.0729   -3.8725 O   0  0  0  0  0
    2.0623    7.3113   -4.9492 C   0  0  0  0  0
    1.5355    8.4408   -5.8385 C   0  0  0  0  0
    0.1307    8.1397   -6.3698 C   0  0  0  0  0
   -0.3652    9.2553   -7.1963 N   0  0  0  0  0
    0.6374    9.7693   -8.0515 C   0  0  0  0  0
    0.2951   10.6308   -9.1051 C   0  0  0  0  0
    1.2625   11.1109   -9.9942 C   0  0  0  0  0
    2.5937   10.7293   -9.8521 C   0  0  0  0  0
    2.9594    9.8746   -8.8158 C   0  0  0  0  0
    1.9948    9.4099   -7.9178 C   0  0  0  0  0
    2.4725    8.5956   -6.9180 O   0  0  0  0  0
   -1.1344   10.2842   -6.4953 C   0  0  0  0  0
   -0.6147    3.9366   -0.6558 C   0  0  0  0  0
    6.0131    2.0551   -1.0282 H   0  0  0  0  0
    5.2229    0.7024   -1.8942 H   0  0  0  0  0
    6.7657    0.4609   -1.0700 H   0  0  0  0  0
    2.2127    1.2175    2.0449 H   0  0  0  0  0
    5.4901   -1.3826    2.9790 H   0  0  0  0  0
    6.6064   -0.7528    0.8925 H   0  0  0  0  0
    2.4819    0.3433    4.3042 H   0  0  0  0  0
    3.7997   -0.7233    4.7201 H   0  0  0  0  0
    2.0978   -3.4980    3.4432 H   0  0  0  0  0
    3.6914    2.2360   -1.2026 H   0  0  0  0  0
   -0.5933    5.8973   -2.4998 H   0  0  0  0  0
    3.6346    6.0097   -3.2702 H   0  0  0  0  0
    4.0039    4.3020   -1.6016 H   0  0  0  0  0
    2.1950    6.3972   -5.5430 H   0  0  0  0  0
    3.0446    7.6181   -4.5700 H   0  0  0  0  0
    1.5201    9.3689   -5.2499 H   0  0  0  0  0
   -0.5716    7.9420   -5.5519 H   0  0  0  0  0
    0.1515    7.2384   -6.9964 H   0  0  0  0  0
   -0.7428   10.9089   -9.2658 H   0  0  0  0  0
    0.9692   11.7699  -10.8071 H   0  0  0  0  0
    3.3440   11.0926  -10.5488 H   0  0  0  0  0
    3.9965    9.5738   -8.6992 H   0  0  0  0  0
   -1.8875    9.8182   -5.8499 H   0  0  0  0  0
   -1.6805   10.9297   -7.1908 H   0  0  0  0  0
   -0.4882   10.9071   -5.8663 H   0  0  0  0  0
   -1.5427    4.2532   -1.1449 H   0  0  0  0  0
   -0.6421    4.3055    0.3741 H   0  0  0  0  0
   -0.6139    2.8418   -0.6617 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 32  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 33  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 30 31  2  0  0  0
 30 56  1  0  0  0
 31 32  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1819611

>  <PubChem CID>
53494965

>  <Formula>
C27H28N2O5

>  <Molecular Weight>
460.530000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=C(C=C1)CC(=O)O)NC(=O)C2=C(C=C(C=C2)OCC3CN(C4=CC=CC=C4O3)C)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)CC(=O)O)NC(=O)C2=C(C=C(C=C2)OC[C@@H]3CN(C4=CC=CC=C4O3)C)C

>  <InChI Std. ID>
InChI=1S/C27H28N2O5/c1-17-8-9-19(14-26(30)31)13-23(17)28-27(32)22-11-10-20(12-18(22)2)33-16-21-15-29(3)24-6-4-5-7-25(24)34-21/h4-13,21H,14-16H2,1-3H3,(H,28,32)(H,30,31)/t21-/m0/s1

>  <InChI Key>
BXGGCTPCRSAPDB-NRFANRHFSA-N

