
 CHEMBL1813119

 65 69  0  0  0  0  0  0  0  0999 V2000
    3.0382   -0.9056   -2.1081 C   0  0  0  0  0
    2.7424    0.1965   -1.1430 C   0  0  0  0  0
    2.5281    1.5372   -1.4398 C   0  0  0  0  0
    2.0157    2.1520   -0.2613 C   0  0  0  0  0
    2.0140    1.1944    0.7515 C   0  0  0  0  0
    2.5658    0.0130    0.2353 N   0  0  0  0  0
    2.8467   -1.1489    1.0074 C   0  0  0  0  0
    2.2175   -1.3101    2.0534 O   0  0  0  0  0
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    4.4957   -4.5315    0.7587 C   0  0  0  0  0
    5.7117   -4.2260    0.1483 C   0  0  0  0  0
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    5.0904   -1.8715    0.1251 C   0  0  0  0  0
    6.6847   -5.1171   -0.2079 O   0  0  0  0  0
    6.5064   -6.5023    0.1169 C   0  0  0  0  0
    5.5919   -7.2232   -0.8823 C   0  0  0  0  0
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    4.5950   -9.0670   -2.6287 C   0  0  0  0  0
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    6.2739   -7.3305   -2.1446 O   0  0  0  0  0
    3.6873  -10.5042   -0.8384 C   0  0  0  0  0
    1.5607    1.5199    2.0455 C   0  0  0  0  0
    1.0829    2.8119    2.2994 C   0  0  0  0  0
    1.0635    3.7745    1.2987 C   0  0  0  0  0
    1.5356    3.4504    0.0224 C   0  0  0  0  0
    0.6134    5.0610    1.4283 O   0  0  0  0  0
    0.0960    5.4334    2.6997 C   0  0  0  0  0
    2.6941    2.2215   -2.7661 C   0  0  0  0  0
    3.7830    3.2706   -2.7383 C   0  0  0  0  0
    4.8194    3.2585   -2.0944 O   0  0  0  0  0
    3.5392    4.2828   -3.6002 O   0  0  0  0  0
    4.1083   -0.9554   -2.3260 H   0  0  0  0  0
    2.5189   -0.7280   -3.0563 H   0  0  0  0  0
    2.6870   -1.8770   -1.7511 H   0  0  0  0  0
    2.6216   -3.7718    1.4977 H   0  0  0  0  0
    4.2242   -5.5434    1.0372 H   0  0  0  0  0
    6.9600   -2.6457   -0.6166 H   0  0  0  0  0
    5.3608   -0.8419   -0.0981 H   0  0  0  0  0
    6.1691   -6.6104    1.1546 H   0  0  0  0  0
    7.5078   -6.9472    0.0704 H   0  0  0  0  0
    4.6819   -6.6339   -1.0520 H   0  0  0  0  0
    4.8153   -8.5536    0.6382 H   0  0  0  0  0
    6.1394   -9.2559   -0.3161 H   0  0  0  0  0
    3.1517  -10.4813   -3.4232 H   0  0  0  0  0
    3.7612  -10.1629   -5.7652 H   0  0  0  0  0
    5.5433   -8.5575   -6.4029 H   0  0  0  0  0
    6.6992   -7.2433   -4.6427 H   0  0  0  0  0
    3.5611  -10.5178    0.2502 H   0  0  0  0  0
    4.3323  -11.3470   -1.1104 H   0  0  0  0  0
    2.6901  -10.6538   -1.2648 H   0  0  0  0  0
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    0.7344    3.0251    3.3047 H   0  0  0  0  0
    1.5175    4.2087   -0.7556 H   0  0  0  0  0
   -0.2432    6.4714    2.6314 H   0  0  0  0  0
    0.8734    5.3866    3.4694 H   0  0  0  0  0
   -0.7687    4.8189    2.9718 H   0  0  0  0  0
    1.7442    2.6982   -3.0360 H   0  0  0  0  0
    2.9478    1.5110   -3.5592 H   0  0  0  0  0
    4.3113    4.8763   -3.4839 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
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  3 34  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5 28  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
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  9 10  2  0  0  0
  9 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1813119

>  <PubChem CID>
10185382

>  <Formula>
C29H28N2O6

>  <Molecular Weight>
500.551000

>  <IUPAC Name>
2-[5-methoxy-2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid

>  <XlogP>
5.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)OCC4CN(C5=CC=CC=C5O4)C)C=CC(=C2)OC)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)OC[C@@H]4CN(C5=CC=CC=C5O4)C)C=CC(=C2)OC)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C29H28N2O6/c1-18-23(15-28(32)33)24-14-21(35-3)12-13-25(24)31(18)29(34)19-8-10-20(11-9-19)36-17-22-16-30(2)26-6-4-5-7-27(26)37-22/h4-14,22H,15-17H2,1-3H3,(H,32,33)/t22-/m0/s1

>  <InChI Key>
WMUFBYGHMKJROO-QFIPXVFZSA-N

