5161709
  -OEChem-04262421272D

 36 38  0     0  0  0  0  0  0999 V2000
    8.2619   -1.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -1.6395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -0.2454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -1.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -1.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    2.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -3.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -3.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -2.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5161709

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgAACAAADAzhngY+zrMMHgCoAzT3TACCiCA1IiAI2CE+bNgMJvrEtZuGeajmwBHI+Ue82PKOgAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-ethoxyphenyl)indolizine-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-ethoxyphenyl)-1-indolizinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-ethoxyphenyl)indolizine-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(3-ethoxyphenyl)indolizine-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-ethoxyphenyl)indolizine-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-m-phenetylindolizine-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15NO3/c1-2-21-13-7-5-6-12(10-13)14-11-18-9-4-3-8-15(18)16(14)17(19)20/h3-11H,2H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
PHYVUMDWEFPJDE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
281.10519334

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
281.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC(=C1)C2=CN3C=CC=CC3=C2C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC(=C1)C2=CN3C=CC=CC3=C2C(=O)O

> <PUBCHEM_CACTVS_TPSA>
50.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.10519334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  15  8
11  16  8
12  17  8
13  18  8
15  16  8
17  19  8
18  19  8
4  11  8
4  6  8
4  8  8
5  7  8
5  8  8
6  10  8
6  7  8
9  12  8
9  13  8

$$$$