68826259
  -OEChem-05092421342D

 44 47  0     0  0  0  0  0  0999 V2000
    5.9674    1.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    0.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.1569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067   -2.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -3.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -3.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959   -4.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    4.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    4.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -0.6835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -1.4634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384   -0.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    4.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -1.8667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    3.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704   -3.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -4.2782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885   -4.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68826259

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHgAQAAAADAzBngQ8wLPMGACoA7V3VACCgCA3AiAI2KG4ZNgIIPrA1bGEIQhghgDIyQcYicCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-2-oxo-2-[2-(3-pyridyl)indolizin-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-oxo-N-(phenylmethyl)-2-[2-(3-pyridinyl)-3-indolizinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanylidene-N-(phenylmethyl)-2-(2-pyridin-3-ylindolizin-3-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-2-keto-2-[2-(3-pyridyl)indolizin-3-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17N3O2/c26-21(22(27)24-14-16-7-2-1-3-8-16)20-19(17-9-6-11-23-15-17)13-18-10-4-5-12-25(18)20/h1-13,15H,14H2,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZYXKKDJTFLWQDI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
355.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
355.4

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

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

> <PUBCHEM_CACTVS_TPSA>
63.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  14  8
12  15  8
14  15  8
17  21  8
20  22  8
20  23  8
21  24  8
22  25  8
23  26  8
25  27  8
26  27  8
3  11  8
3  6  8
3  8  8
5  18  8
5  24  8
6  7  8
7  9  8
8  12  8
8  9  8

$$$$