54067947
  -OEChem-05102404212D

 50 52  0     0  0  0  0  0  0999 V2000
    2.8660    0.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -0.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638   -2.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746   -1.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458    2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    4.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6565    3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066   -4.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    3.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    2.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    1.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863    1.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9570   -0.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8039   -0.3896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0309    0.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.8233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1747    1.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    4.3868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    1.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813    4.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2632    3.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -2.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490   -3.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -4.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992   -4.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5959   -3.9389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 25  1  0  0  0  0
  2 15  2  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54067947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgAAAAAADAzhngY+zrMMHACoA7T3TAaCiCA3YiAI2CH/bNgOJvrEtb+HMShmwBHY6Qe4yfCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(1-benzyl-2-ethyl-6-methoxy-indolizin-3-yl)-2-oxo-acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-ethyl-6-methoxy-1-(phenylmethyl)-3-indolizinyl]-2-oxoacetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(1-benzyl-2-ethyl-6-methoxyindolizin-3-yl)-2-oxoacetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(1-benzyl-2-ethyl-6-methoxyindolizin-3-yl)-2-oxoacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[2-ethyl-6-methoxy-1-(phenylmethyl)indolizin-3-yl]-2-oxidanylidene-ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-benzyl-2-ethyl-6-methoxy-indolizin-3-yl)-2-keto-acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23NO4/c1-4-17-18(13-15-9-7-6-8-10-15)19-12-11-16(26-3)14-23(19)20(17)21(24)22(25)27-5-2/h6-12,14H,4-5,13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MEJKIOMNHPUBMX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
365.16270821

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(N2C=C(C=CC2=C1CC3=CC=CC=C3)OC)C(=O)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(N2C=C(C=CC2=C1CC3=CC=CC=C3)OC)C(=O)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
57

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.16270821

> <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>
12  18  8
13  16  8
14  19  8
14  20  8
16  18  8
19  22  8
20  23  8
22  24  8
23  24  8
5  13  8
5  8  8
5  9  8
6  7  8
6  8  8
7  9  8
8  12  8

$$$$