68827677
  -OEChem-05132411312D

 44 47  0     0  0  0  0  0  0999 V2000
    5.6499   -0.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856    1.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    1.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -3.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502    2.9196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800    3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502    3.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964    4.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0071    1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    2.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    3.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800    4.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7800    4.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7800    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2800    3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035   -0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -1.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249   -2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    4.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    1.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    5.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    2.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    4.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    2.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0900    4.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0900    2.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    3.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    0.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994   -1.8531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -1.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175   -3.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -4.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  2  0  0  0  0
  4 29  1  0  0  0  0
  4 44  1  0  0  0  0
  5 29  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 40  1  0  0  0  0
 25 28  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68827677

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAACAAADAzBngQ8zrMMHgCoA7T3TAKCiCA3IiAI2CH+bNgMJvrEtb+GeyjmwBHI+YeY7fzeoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]oxybenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1,2-dioxo-2-(2-phenyl-3-indolizinyl)ethoxy]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]oxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]oxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-oxidanylidene-2-(2-phenylindolizin-3-yl)ethanoyl]oxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-keto-2-(2-phenylindolizin-3-yl)acetyl]oxybenzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H15NO5/c25-21(23(28)29-18-11-9-16(10-12-18)22(26)27)20-19(15-6-2-1-3-7-15)14-17-8-4-5-13-24(17)20/h1-14H,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
CKSCRWCDJSCAJV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
385.09502258

> <PUBCHEM_MOLECULAR_FORMULA>
C23H15NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=C(N3C=CC=CC3=C2)C(=O)C(=O)OC4=CC=C(C=C4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=C(N3C=CC=CC3=C2)C(=O)C(=O)OC4=CC=C(C=C4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
85.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.09502258

> <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>
11  17  8
11  18  8
12  15  8
13  16  8
15  16  8
17  20  8
18  21  8
20  22  8
21  22  8
23  24  8
23  25  8
24  27  8
25  28  8
26  27  8
26  28  8
6  12  8
6  8  8
6  9  8
7  10  8
7  8  8
9  10  8
9  13  8

$$$$