4518069
  -OEChem-05112403152D

 43 46  0     0  0  0  0  0  0999 V2000
    9.2619   -0.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.7245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.7245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -2.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -1.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -2.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    2.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -2.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819   -1.5444    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 15  1  0  0  0  0
  2 40  1  0  0  0  0
  3 15  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 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 16  2  0  0  0  0
 11 29  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4518069

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAACAAADAzhngY8zrMMHgCoAzT3TACCiCA1IiAI2CE+bNgMJvrEtZuGeajmwBHI+Ue8yPCOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-benzyloxyphenyl)indolizine-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-phenylmethoxyphenyl)-1-indolizinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-phenylmethoxyphenyl)indolizine-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-phenylmethoxyphenyl)indolizine-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-phenylmethoxyphenyl)indolizine-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-benzoxyphenyl)indolizine-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17NO3/c24-22(25)21-19(14-23-13-5-4-8-20(21)23)17-9-11-18(12-10-17)26-15-16-6-2-1-3-7-16/h1-14H,15H2,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
VRUWJKCXLKLZOW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
343.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
343.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=CN4C=CC=CC4=C3C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=CN4C=CC=CC4=C3C(=O)O

> <PUBCHEM_CACTVS_TPSA>
50.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.12084340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
11  16  8
12  18  8
13  19  8
14  16  8
17  18  8
17  19  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  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

$$$$