13697758
  -OEChem-05112402312D

 47 50  0     0  0  0  0  0  0999 V2000
    6.7210    1.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    2.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638   -3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -0.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423   -3.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638    3.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136   -1.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -2.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839    1.5061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -1.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168   -2.9367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -3.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    1.5061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   -1.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349   -4.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139    0.1031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9531    3.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564    4.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745    3.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  2  0  0  0  0
  3 26  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  2  0  0  0  0
 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  2  0  0  0  0
 18 35  1  0  0  0  0
 19 27  1  0  0  0  0
 20 24  2  0  0  0  0
 20 36  1  0  0  0  0
 21 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 28  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13697758

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAAAAAADAzBngQ+zrMMHACoA7T3TASCiCA1YiAI2CE9bNgOJvLEtZuHOyjmwBnY6YeczODOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7-acetyl-2,3-diphenyl-indolizin-1-yl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (7-acetyl-2,3-diphenyl-1-indolizinyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(7-acetyl-2,3-diphenylindolizin-1-yl) acetate

> <PUBCHEM_IUPAC_NAME>
(7-acetyl-2,3-diphenylindolizin-1-yl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7-ethanoyl-2,3-diphenyl-indolizin-1-yl) ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (7-acetyl-2,3-diphenyl-indolizin-1-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19NO3/c1-16(26)20-13-14-25-21(15-20)24(28-17(2)27)22(18-9-5-3-6-10-18)23(25)19-11-7-4-8-12-19/h3-15H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NOZADQRJFFPZSM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
369.13649347

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
369.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC2=C(C(=C(N2C=C1)C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC2=C(C(=C(N2C=C1)C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
47.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.13649347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  17  8
10  18  8
11  13  8
12  14  8
13  14  8
15  20  8
16  21  8
17  22  8
18  23  8
20  24  8
21  24  8
22  25  8
23  25  8
4  12  8
4  5  8
4  7  8
5  6  8
6  8  8
7  11  8
7  8  8
9  15  8
9  16  8

$$$$