
 CHEMBL1813123

 64 68  0  0  0  0  0  0  0  0999 V2000
    1.5312    0.5085    1.2886 C   0  0  0  0  0
    2.8753    0.2786    0.6544 C   0  0  0  0  0
    3.5444    1.3156   -0.0183 C   0  0  0  0  0
    4.7815    1.0704   -0.6257 C   0  0  0  0  0
    5.3426   -0.2106   -0.5995 C   0  0  0  0  0
    4.6813   -1.2423    0.0686 C   0  0  0  0  0
    3.4425   -1.0035    0.6751 C   0  0  0  0  0
    5.2102   -2.6209    0.0576 C   0  0  0  0  0
    4.4062   -3.4926   -0.2822 O   0  0  0  0  0
    6.5364   -3.0250    0.3853 N   0  0  0  0  0
    7.4790   -2.3440    1.1700 C   0  0  0  0  0
    8.6454   -3.0989    1.2219 C   0  0  0  0  0
    8.4128   -4.2974    0.4921 C   0  0  0  0  0
    9.2055   -5.4381    0.2307 C   0  0  0  0  0
    8.6938   -6.4871   -0.5361 C   0  0  0  0  0
    7.4074   -6.4128   -1.0482 C   0  0  0  0  0
    6.6033   -5.2969   -0.7992 C   0  0  0  0  0
    7.1134   -4.2421   -0.0115 C   0  0  0  0  0
    9.9135   -2.7632    1.9468 C   0  0  0  0  0
    9.9068   -3.2961    3.3568 C   0  0  0  0  0
    9.4217   -2.7503    4.3356 O   0  0  0  0  0
   10.4912   -4.5065    3.4721 O   0  0  0  0  0
    7.2077   -1.0683    1.8999 C   0  0  0  0  0
    2.9334    2.5417    0.0045 O   0  0  0  0  0
    3.0490    3.3589   -1.1688 C   0  0  0  0  0
    2.1994    2.8351   -2.3365 C   0  0  0  0  0
    2.5870    3.5663   -3.6242 C   0  0  0  0  0
    1.8272    3.0155   -4.7508 N   0  0  0  0  0
    0.4545    2.8918   -4.4567 C   0  0  0  0  0
   -0.5109    2.6973   -5.4581 C   0  0  0  0  0
   -1.8735    2.5875   -5.1534 C   0  0  0  0  0
   -2.3047    2.6586   -3.8332 C   0  0  0  0  0
   -1.3714    2.8230   -2.8151 C   0  0  0  0  0
   -0.0098    2.9190   -3.1196 C   0  0  0  0  0
    0.8145    3.0769   -2.0263 O   0  0  0  0  0
    2.2282    3.4597   -6.0799 C   0  0  0  0  0
    1.5557    1.3880    1.9401 H   0  0  0  0  0
    1.2310   -0.3438    1.9077 H   0  0  0  0  0
    0.7709    0.6508    0.5138 H   0  0  0  0  0
    5.3394    1.8590   -1.1182 H   0  0  0  0  0
    6.2879   -0.3914   -1.1050 H   0  0  0  0  0
    2.9139   -1.8265    1.1547 H   0  0  0  0  0
   10.2131   -5.5110    0.6312 H   0  0  0  0  0
    9.3059   -7.3638   -0.7299 H   0  0  0  0  0
    7.0133   -7.2307   -1.6468 H   0  0  0  0  0
    5.5987   -5.2646   -1.2118 H   0  0  0  0  0
   10.0711   -1.6796    1.9919 H   0  0  0  0  0
   10.7864   -3.1625    1.4168 H   0  0  0  0  0
   10.3491   -4.7476    4.4117 H   0  0  0  0  0
    7.3786   -0.2073    1.2480 H   0  0  0  0  0
    7.8813   -0.9571    2.7560 H   0  0  0  0  0
    6.1936   -1.0358    2.3060 H   0  0  0  0  0
    4.0980    3.5024   -1.4448 H   0  0  0  0  0
    2.6759    4.3471   -0.8729 H   0  0  0  0  0
    2.3316    1.7512   -2.4497 H   0  0  0  0  0
    3.6592    3.4355   -3.8129 H   0  0  0  0  0
    2.3870    4.6430   -3.5387 H   0  0  0  0  0
   -0.2255    2.6236   -6.5026 H   0  0  0  0  0
   -2.5952    2.4442   -5.9536 H   0  0  0  0  0
   -3.3619    2.5766   -3.5969 H   0  0  0  0  0
   -1.6973    2.8675   -1.7798 H   0  0  0  0  0
    3.3174    3.5663   -6.1347 H   0  0  0  0  0
    1.7844    4.4302   -6.3266 H   0  0  0  0  0
    1.9534    2.7254   -6.8439 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 24  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 42  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
 17 46  1  0  0  0
 19 20  1  0  0  0
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 19 48  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 49  1  0  0  0
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 24 25  1  0  0  0
 25 26  1  0  0  0
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 25 54  1  0  0  0
 26 27  1  0  0  0
 26 35  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 36  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
 34 35  1  0  0  0
 36 62  1  0  0  0
 36 63  1  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1813123

>  <PubChem CID>
10227894

>  <Formula>
C29H28N2O5

>  <Molecular Weight>
484.552000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1)C(=O)N2C(=C(C3=CC=CC=C32)CC(=O)O)C)OCC4CN(C5=CC=CC=C5O4)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)C(=O)N2C(=C(C3=CC=CC=C32)CC(=O)O)C)OC[C@@H]4CN(C5=CC=CC=C5O4)C

>  <InChI Std. ID>
InChI=1S/C29H28N2O5/c1-18-14-20(29(34)31-19(2)23(15-28(32)33)22-8-4-5-9-24(22)31)12-13-26(18)35-17-21-16-30(3)25-10-6-7-11-27(25)36-21/h4-14,21H,15-17H2,1-3H3,(H,32,33)/t21-/m0/s1

>  <InChI Key>
NBABHFYVGZNYRI-NRFANRHFSA-N

