60059966
  -OEChem-05201309192D

 57 60  0     0  0  0  0  0  0999 V2000
    5.4641   -1.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    2.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920   -1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920   -0.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -1.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -1.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6082    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9654    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867    2.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9439    1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2546    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920   -2.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1746   -0.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4843    0.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010   -1.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094   -1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1997   -1.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1942    3.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7728    0.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7793    3.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3580    0.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8613    2.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1746   -1.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4843   -1.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5551   -3.1681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4020   -3.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289   -2.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 18  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  2  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 31  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 32  2  0  0  0  0
 29 52  1  0  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60059966

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
611

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAAAAAADAzhngY+zrMMHACoA7T3TACCiCA3IiAI2CG+bNgMJvLEtbuGOSjmwBnI6YeY2fOeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-(3-benzoyl-7-benzyloxy-indolizin-2-yl)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-benzoyl-7-phenylmethoxy-2-indolizinyl)propanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 3-(3-benzoyl-7-phenylmethoxyindolizin-2-yl)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-[3-(phenylcarbonyl)-7-phenylmethoxy-indolizin-2-yl]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(7-benzoxy-3-benzoyl-indolizin-2-yl)propionic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H25NO4/c1-2-31-25(29)14-13-22-17-23-18-24(32-19-20-9-5-3-6-10-20)15-16-28(23)26(22)27(30)21-11-7-4-8-12-21/h3-12,15-18H,2,13-14,19H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KLQCUYKNIYZQCM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
427.178358

> <PUBCHEM_MOLECULAR_FORMULA>
C27H25NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
427.4917

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CCC1=C(N2C=CC(=CC2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CCC1=C(N2C=CC(=CC2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
57

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.178358

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  16  8
13  15  8
15  16  8
17  20  8
17  21  8
20  23  8
21  24  8
22  27  8
22  28  8
23  25  8
24  25  8
27  29  8
28  30  8
29  32  8
30  32  8
5  12  8
5  7  8
5  8  8
6  10  8
6  7  8
8  10  8
8  13  8

$$$$