7428254
  -OEChem-04262421182D

 49 52  0     1  0  0  0  0  0999 V2000
    5.2531   -2.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    0.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -2.7003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9209   -2.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9639   -1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067   -3.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -3.2896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135   -2.7515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -2.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241   -1.1243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -0.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453   -3.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -3.9061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -3.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716   -2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061   -2.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273   -1.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    3.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    2.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  1  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  6  0  0  0
  7 29  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
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 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 40  1  0  0  0  0
 18 23  2  0  0  0  0
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 19 21  2  0  0  0  0
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 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7428254

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB8AAAHgAAAAAADBzhngY+wLMMHACoA7V3VACCgCA3AiAI2CG4ZNgKIPrA1bGHIQhghgDYyQcYicCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2S,6S)-2,6-dimethyl-4-morpholinyl]-2-(2-phenyl-3-indolizinyl)ethane-1,2-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2<I>S</I>,6<I>S</I>)-2,6-dimethylmorpholin-4-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_NAME>
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2S,6S)-2,6-dimethylmorpholino]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O3/c1-15-13-23(14-16(2)27-15)22(26)21(25)20-19(17-8-4-3-5-9-17)12-18-10-6-7-11-24(18)20/h3-12,15-16H,13-14H2,1-2H3/t15-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PGBFCRAJEVEKLX-HOTGVXAUSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
362.16304257

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CC(O1)C)C(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CN(C[C@@H](O1)C)C(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
51

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.16304257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
13  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
5  13  8
5  16  8
5  19  8
6  10  5
7  11  6

$$$$