68827593
  -OEChem-04262400552D

 34 36  0     0  0  0  0  0  0999 V2000
    5.9674   -0.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -0.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.8529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.9912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    3.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    1.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384   -1.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024   -2.1831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498   -3.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254   -3.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  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 17  1  0  0  0  0
  4 20  2  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  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 22  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68827593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
412

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAFgB+AAAHgAQAAAADAzBngQ+wLPMGACoA7V3VACCgCA3AiAI2KG4ZNgIIPrA1bGEIQhgggDIyQcYicCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13N3O2/c1-17-16(21)15(20)14-13(11-5-4-7-18-10-11)9-12-6-2-3-8-19(12)14/h2-10H,1H3,(H,17,21)

> <PUBCHEM_IUPAC_INCHIKEY>
NQSVQOPCPLIAHL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
279.100776666

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
279.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)C(=O)C1=C(C=C2N1C=CC=C2)C3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)C(=O)C1=C(C=C2N1C=CC=C2)C3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
63.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.100776666

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  16  8
10  17  8
11  14  8
12  15  8
14  15  8
16  19  8
19  20  8
3  11  8
3  6  8
3  8  8
4  17  8
4  20  8
6  7  8
7  9  8
8  12  8
8  9  8

$$$$