67106919
  -OEChem-05052417082D

 51 54  0     0  0  0  0  0  0999 V2000
    3.3426    0.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.8884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -2.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -2.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -3.3647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -3.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.1448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -1.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035   -2.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -1.7531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241   -1.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -3.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405   -4.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   -3.6896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -2.3045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -3.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -3.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.9558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    3.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    2.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67106919

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB8AAAHgAAAAAADgzBngQ+wLMMGACoA7V3VACCgCA3AiAI2CG4ZNgIIPrA1bGEIQhghgDIyQcYicCfgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,3-dimethyl-1-piperidyl)-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3,3-dimethyl-1-piperidinyl)-2-(2-phenyl-3-indolizinyl)ethane-1,2-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,3-dimethylpiperidin-1-yl)-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_NAME>
1-(3,3-dimethylpiperidin-1-yl)-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,3-dimethylpiperidin-1-yl)-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,3-dimethylpiperidino)-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O2/c1-23(2)12-8-13-24(16-23)22(27)21(26)20-19(17-9-4-3-5-10-17)15-18-11-6-7-14-25(18)20/h3-7,9-11,14-15H,8,12-13,16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZYTYYBSDBNCQFC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
360.183778013

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCN(C1)C(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCCN(C1)C(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
41.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.183778013

> <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>
14  15  8
15  17  8
16  17  8
16  20  8
18  23  8
18  24  8
19  21  8
20  22  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
4  14  8
4  16  8
4  19  8

$$$$