22025190
  -OEChem-05062404572D

 49 52  0     0  0  0  0  0  0999 V2000
    7.1962    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    4.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    2.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    2.9453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    4.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    1.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    5.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    1.8021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5117    1.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7120    4.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 44  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 19  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22025190

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgAACAAADAzhngY+zvMMFgCoAzT3TASCiCA3YiAI2CG/bNgOJvLEtbuHeSjmwBnY+YfY2bOeAAABAAACEAAAAAIAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[[2-(benzyloxymethyl)-4-pyridyl]oxy]-1-methyl-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-7-[[2-(phenylmethoxymethyl)-4-pyridinyl]oxy]-2-indolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-7-[2-(phenylmethoxymethyl)pyridin-4-yl]oxyindole-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-methyl-7-[2-(phenylmethoxymethyl)pyridin-4-yl]oxyindole-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-7-[2-(phenylmethoxymethyl)pyridin-4-yl]oxy-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[[2-(benzoxymethyl)-4-pyridyl]oxy]-1-methyl-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N2O4/c1-25-20(23(26)27)12-17-8-5-9-21(22(17)25)29-19-10-11-24-18(13-19)15-28-14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZENJFHFUZOJSAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
388.14230712

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
388.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=CC2=C1C(=CC=C2)OC3=CC(=NC=C3)COCC4=CC=CC=C4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=CC2=C1C(=CC=C2)OC3=CC(=NC=C3)COCC4=CC=CC=C4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.14230712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
12  15  8
14  15  8
17  18  8
17  21  8
18  19  8
21  24  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
5  7  8
5  9  8
6  19  8
6  24  8
7  10  8
7  8  8
8  11  8
8  12  8
9  11  8

$$$$