68828155
  -OEChem-05072403052D

 44 47  0     0  0  0  0  0  0999 V2000
    3.3426   -0.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -3.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -2.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -3.7508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -3.5032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608   -3.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   -3.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035   -2.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -2.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -2.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241   -1.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -0.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    3.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    2.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 23  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68828155

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAFgB+AAAHgAAAAAADAzBngQ8wLMMGACoA7V3VACCgCA3AiAI2CG4ZNgIIPrA1bGEIQhghgDIyQcYicCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1-piperidyl)-2-[2-(3-pyridyl)indolizin-3-yl]ethane-1,2-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1-piperidinyl)-2-[2-(3-pyridinyl)-3-indolizinyl]ethane-1,2-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-piperidin-1-yl-2-(2-pyridin-3-ylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_NAME>
1-piperidin-1-yl-2-(2-pyridin-3-ylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-piperidin-1-yl-2-(2-pyridin-3-ylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-piperidino-2-[2-(3-pyridyl)indolizin-3-yl]ethane-1,2-dione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N3O2/c24-19(20(25)22-10-3-1-4-11-22)18-17(15-7-6-9-21-14-15)13-16-8-2-5-12-23(16)18/h2,5-9,12-14H,1,3-4,10-11H2

> <PUBCHEM_IUPAC_INCHIKEY>
SVIOTSHMMBANNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
333.147726857

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
333.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
54.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.147726857

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  14  8
14  16  8
15  16  8
15  19  8
17  22  8
17  23  8
18  20  8
19  21  8
20  21  8
22  24  8
24  25  8
4  12  8
4  15  8
4  18  8
5  23  8
5  25  8

$$$$