12114390
  -OEChem-05122423392D

 57 60  0     0  0  0  0  0  0999 V2000
    3.7320    0.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -3.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -2.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -3.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -2.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -4.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798   -2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -4.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905   -3.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202   -1.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    0.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    0.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -0.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -1.8187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301   -4.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -2.1528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -4.8984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972   -3.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -0.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105    0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648    1.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379    1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910    1.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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 28  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 13  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 11  1  0  0  0  0
  9 12  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 15  2  0  0  0  0
 12 18  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  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 26  2  0  0  0  0
 22 27  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 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 30  2  0  0  0  0
 27 49  1  0  0  0  0
 28 32  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12114390

> <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+zrMMHACoA7T3TASCiCA3YiAI2CG/bNgOJvLEtbuHOSjkwBHY6Ye42eOeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-(3-benzoyl-8-benzyloxy-indolizin-2-yl)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-benzoyl-8-phenylmethoxy-2-indolizinyl)propanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-(3-benzoyl-8-phenylmethoxyindolizin-2-yl)propanoate

> <PUBCHEM_IUPAC_NAME>
ethyl 3-(3-benzoyl-8-phenylmethoxyindolizin-2-yl)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-[3-(phenylcarbonyl)-8-phenylmethoxy-indolizin-2-yl]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(8-benzoxy-3-benzoyl-indolizin-2-yl)propionic acid ethyl ester

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

> <PUBCHEM_IUPAC_INCHIKEY>
NLORFTXMRZGAJV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
427.17835828

> <PUBCHEM_MOLECULAR_FORMULA>
C27H25NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
427.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
57

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.17835828

> <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>
11  15  8
13  16  8
15  16  8
17  20  8
17  21  8
20  23  8
21  24  8
22  26  8
22  27  8
23  25  8
24  25  8
26  29  8
27  30  8
29  31  8
30  31  8
5  13  8
5  7  8
5  8  8
6  10  8
6  7  8
8  10  8
8  11  8

$$$$