68828159
  -OEChem-05102401112D

 48 51  0     0  0  0  0  0  0999 V2000
    6.6137    1.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    1.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -4.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    3.0610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    0.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4082    2.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -2.8662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082    3.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    4.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246    4.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    3.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    4.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    3.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    4.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674    1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4082    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209   -1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   -2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9082    3.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -4.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    4.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    1.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    5.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    2.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    4.3710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982    4.9640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982    2.1581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847   -0.0169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7182    4.9640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391    0.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275   -1.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5282    3.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572   -1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456   -2.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354   -5.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -4.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 19  2  0  0  0  0
  3 29  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  1  0  0  0  0
  6 26  2  0  0  0  0
  7 25  1  0  0  0  0
  7 29  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 31  1  0  0  0  0
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 12 20  2  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
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 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
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 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 39  1  0  0  0  0
 23 27  1  0  0  0  0
 23 40  1  0  0  0  0
 24 28  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 30  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68828159

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHgAQAAAADAzBngQ+wLPMGACoA7V3VACCgCA3AiAI2CG4ZNgIIPrA1bGEIQhglADIyQcYicCegACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-acetamidophenyl)-2-oxo-2-[2-(3-pyridyl)indolizin-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-acetamidophenyl)-2-oxo-2-[2-(3-pyridinyl)-3-indolizinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(4-acetamidophenyl)-2-oxo-2-(2-pyridin-3-ylindolizin-3-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-acetamidophenyl)-2-oxidanylidene-2-(2-pyridin-3-ylindolizin-3-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-acetamidophenyl)-2-keto-2-[2-(3-pyridyl)indolizin-3-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H18N4O3/c1-15(28)25-17-7-9-18(10-8-17)26-23(30)22(29)21-20(16-5-4-11-24-14-16)13-19-6-2-3-12-27(19)21/h2-14H,1H3,(H,25,28)(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
XAKHIWGPPSPIKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
398.13789045

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
398.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=C(C=C1)NC(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)NC(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
92.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.13789045

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  11  8
10  14  8
12  18  8
12  20  8
13  16  8
14  17  8
16  17  8
18  22  8
21  23  8
21  24  8
22  26  8
23  27  8
24  28  8
25  27  8
25  28  8
4  10  8
4  13  8
4  8  8
6  20  8
6  26  8
8  9  8
9  11  8

$$$$