68828416
  -OEChem-05072413002D

 40 42  0     0  0  0  0  0  0999 V2000
    5.9674    0.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -0.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.4665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -1.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384   -1.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -3.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -3.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639   -2.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -1.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -1.7878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -2.5224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.4754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    3.4754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  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 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68828416

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAFgB+AAAHgAQAAAADCzBngQ+wLPMGACoA7V3VACCgCA3AiAI2KG4ZNgIIPrA1bGEIQhglgDIyQcYicCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O2/c1-12(2)20-18(23)17(22)16-15(13-6-5-8-19-11-13)10-14-7-3-4-9-21(14)16/h3-12H,1-2H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
VJENVRZGISXDRO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
307.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
307.3

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

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

> <PUBCHEM_CACTVS_TPSA>
63.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  20  8
10  21  8
12  16  8
14  17  8
16  17  8
20  22  8
22  23  8
3  12  8
3  6  8
3  8  8
5  21  8
5  23  8
6  7  8
7  9  8
8  14  8
8  9  8

$$$$