12286409
  -OEChem-05112413572D

 41 44  0     0  0  0  0  0  0999 V2000
    6.6353    0.6388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -4.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    4.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -2.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -2.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848   -3.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -4.4899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029   -4.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    2.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    2.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    4.4899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    3.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920    4.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12286409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAAAAAADAzBngQ8wLMMGACoA7R3RACCgCA1AiAI2CE4ZNgIIPLAlZGEIQhggADIyYccicCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-phenyl-2-(3-phenylindolizin-1-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-phenyl-2-(3-phenyl-1-indolizinyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-phenyl-2-(3-phenylindolizin-1-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-phenyl-2-(3-phenylindolizin-1-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-phenyl-2-(3-phenylindolizin-1-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-phenyl-2-(3-phenylindolizin-1-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17NO/c24-22(18-11-5-2-6-12-18)16-19-15-21(17-9-3-1-4-10-17)23-14-8-7-13-20(19)23/h1-15H,16H2

> <PUBCHEM_IUPAC_INCHIKEY>
YGUJFILOYXEBFY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
311.131014166

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17NO

> <PUBCHEM_MOLECULAR_WEIGHT>
311.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC(=C3N2C=CC=C3)CC(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC(=C3N2C=CC=C3)CC(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
21.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.131014166

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  13  8
12  13  8
14  17  8
15  18  8
16  20  8
16  21  8
17  19  8
18  19  8
2  10  8
2  4  8
2  5  8
20  22  8
21  23  8
22  24  8
23  24  8
3  4  8
3  6  8
4  9  8
5  6  8
8  14  8
8  15  8
9  12  8

$$$$