
 CHEMBL1813116

 64 68  0  0  0  0  0  0  0  0999 V2000
    3.3153    1.5855    6.1868 C   0  0  0  0  0
    4.0925    1.2128    4.9582 C   0  0  0  0  0
    3.9663   -0.0702    4.4093 C   0  0  0  0  0
    4.7009   -0.4343    3.2577 C   0  0  0  0  0
    5.5320    0.5116    2.6529 C   0  0  0  0  0
    5.7311    1.7742    3.2480 C   0  0  0  0  0
    4.9973    2.1070    4.3940 C   0  0  0  0  0
    6.0652   -0.0649    1.4934 N   0  0  0  0  0
    5.6826   -1.4113    1.4682 C   0  0  0  0  0
    4.8233   -1.6526    2.5302 C   0  0  0  0  0
    4.1562   -2.9507    2.8716 C   0  0  0  0  0
    2.8144   -3.0882    2.1979 C   0  0  0  0  0
    1.8553   -2.3406    2.3086 O   0  0  0  0  0
    2.7238   -4.1897    1.4241 O   0  0  0  0  0
    6.1091   -2.3489    0.3845 C   0  0  0  0  0
    6.8540    0.5828    0.5041 C   0  0  0  0  0
    7.6419   -0.1130   -0.1384 O   0  0  0  0  0
    6.7779    2.0207    0.1338 C   0  0  0  0  0
    7.9250    2.6496   -0.3663 C   0  0  0  0  0
    7.8680    3.9775   -0.7939 C   0  0  0  0  0
    6.6706    4.6909   -0.7181 C   0  0  0  0  0
    5.5164    4.0576   -0.2545 C   0  0  0  0  0
    5.5659    2.7214    0.1604 C   0  0  0  0  0
    6.7199    5.9812   -1.1704 O   0  0  0  0  0
    5.8615    6.8965   -0.4779 C   0  0  0  0  0
    6.3935    8.3277   -0.6093 C   0  0  0  0  0
    6.5284    8.7699   -2.0677 C   0  0  0  0  0
    6.8908   10.1968   -2.0964 N   0  0  0  0  0
    7.9625   10.4839   -1.2235 C   0  0  0  0  0
    8.6949   11.6795   -1.3024 C   0  0  0  0  0
    9.7685   11.9409   -0.4409 C   0  0  0  0  0
   10.1324   11.0138    0.5293 C   0  0  0  0  0
    9.4063    9.8351    0.6567 C   0  0  0  0  0
    8.3220    9.5853   -0.1902 C   0  0  0  0  0
    7.6682    8.3971    0.0534 O   0  0  0  0  0
    6.8654   10.8396   -3.4049 C   0  0  0  0  0
    3.0621    2.6512    6.1778 H   0  0  0  0  0
    3.9015    1.3665    7.0846 H   0  0  0  0  0
    2.3721    1.0308    6.2375 H   0  0  0  0  0
    3.2980   -0.7942    4.8692 H   0  0  0  0  0
    6.4382    2.4941    2.8480 H   0  0  0  0  0
    5.1437    3.0886    4.8422 H   0  0  0  0  0
    3.9986   -3.0445    3.9516 H   0  0  0  0  0
    4.7984   -3.7922    2.5888 H   0  0  0  0  0
    1.8178   -4.1373    1.0501 H   0  0  0  0  0
    5.8598   -1.9429   -0.6015 H   0  0  0  0  0
    5.6007   -3.3143    0.4665 H   0  0  0  0  0
    7.1848   -2.5422    0.4384 H   0  0  0  0  0
    8.8643    2.1039   -0.4406 H   0  0  0  0  0
    8.7609    4.4596   -1.1854 H   0  0  0  0  0
    4.5621    4.5742   -0.2317 H   0  0  0  0  0
    4.6461    2.2405    0.4864 H   0  0  0  0  0
    5.8194    6.6445    0.5898 H   0  0  0  0  0
    4.8559    6.8353   -0.9097 H   0  0  0  0  0
    5.7001    8.9913   -0.0732 H   0  0  0  0  0
    5.5735    8.6278   -2.5873 H   0  0  0  0  0
    7.2951    8.1880   -2.5963 H   0  0  0  0  0
    8.4457   12.4397   -2.0358 H   0  0  0  0  0
   10.3193   12.8737   -0.5335 H   0  0  0  0  0
   10.9709   11.2119    1.1911 H   0  0  0  0  0
    9.6735    9.1092    1.4192 H   0  0  0  0  0
    6.0209   10.4695   -3.9969 H   0  0  0  0  0
    7.7836   10.6378   -3.9676 H   0  0  0  0  0
    6.7234   11.9215   -3.3129 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 10  1  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 16  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
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 15 46  1  0  0  0
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 16 18  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
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 24 25  1  0  0  0
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 26 27  1  0  0  0
 26 35  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
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 27 57  1  0  0  0
 28 29  1  0  0  0
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 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>
CHEMBL1813116

>  <PubChem CID>
10277744

>  <Formula>
C29H28N2O5

>  <Molecular Weight>
484.552000

>  <IUPAC Name>
2-[2,5-dimethyl-1-[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=CC2=C(C=C1)N(C(=C2CC(=O)O)C)C(=O)C3=CC=C(C=C3)OCC4CN(C5=CC=CC=C5O4)C

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N(C(=C2CC(=O)O)C)C(=O)C3=CC=C(C=C3)OC[C@@H]4CN(C5=CC=CC=C5O4)C

>  <InChI Std. ID>
InChI=1S/C29H28N2O5/c1-18-8-13-25-24(14-18)23(15-28(32)33)19(2)31(25)29(34)20-9-11-21(12-10-20)35-17-22-16-30(3)26-6-4-5-7-27(26)36-22/h4-14,22H,15-17H2,1-3H3,(H,32,33)/t22-/m0/s1

>  <InChI Key>
JMJJALVWBXMBRZ-QFIPXVFZSA-N

