314969
  -OEChem-06191315482D

 40 42  0     0  0  0  0  0  0999 V2000
    9.4315   -1.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    1.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852   -1.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    0.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    2.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529   -2.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9348   -2.5453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3315   -1.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    1.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8460    1.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    2.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
314969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgAAAAAADAzBngY+yLMMHACoA7T3TACCgCA1AiAI2CE4bNgIJnrAtZmEMYhmwAHI6cf/yPCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl 7-benzoylindolizine-1,2-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
7-benzoylindolizine-1,2-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_NAME>
dimethyl 7-benzoylindolizine-1,2-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl 7-(phenylcarbonyl)indolizine-1,2-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-benzoylindolizine-1,2-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15NO5/c1-24-18(22)14-11-20-9-8-13(10-15(20)16(14)19(23)25-2)17(21)12-6-4-3-5-7-12/h3-11H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ANBZZGSVBGAPDT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
337.095023

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
337.3261

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CN2C=CC(=CC2=C1C(=O)OC)C(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CN2C=CC(=CC2=C1C(=O)OC)C(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
74.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.095023

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  12  8
12  14  8
13  14  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
6  10  8
6  13  8
6  7  8
7  11  8
7  8  8
8  9  8
9  10  8

$$$$