18771211
  -OEChem-04252406112D

 60 64  0     0  0  0  0  0  0999 V2000
    3.7320    1.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -2.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.8870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1871    2.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -1.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -2.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -2.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763   -3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -3.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798   -1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905   -2.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978   -3.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870   -4.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -4.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191   -5.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -5.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202   -0.6850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105   -0.2865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    0.4816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379    1.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910    1.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.5332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -3.7820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -1.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972   -2.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -2.9352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936   -4.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233   -4.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117   -6.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265   -5.6808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.0456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  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 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 21 26  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 51  1  0  0  0  0
 28 32  2  0  0  0  0
 28 52  1  0  0  0  0
 29 34  1  0  0  0  0
 29 53  1  0  0  0  0
 30 35  2  0  0  0  0
 30 54  1  0  0  0  0
 31 33  2  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 36  2  0  0  0  0
 34 58  1  0  0  0  0
 35 36  1  0  0  0  0
 35 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
18771211

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
737

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB9AAAHgAAAAAADAzhngY+zrMMHACoA7T3TASCiCA3YiAI2CG/bNgOJvrEtbuHOajmwBHY6cf+3+O+gAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-benzyloxy-2-ethyl-3-(2-phenylbenzoyl)indolizine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-3-[oxo-(2-phenylphenyl)methyl]-8-phenylmethoxy-1-indolizinecarboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-8-phenylmethoxy-3-(2-phenylphenyl)carbonyl-indolizine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-benzoxy-2-ethyl-3-(2-phenylbenzoyl)indolizine-1-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H25NO4/c1-2-23-27(31(34)35)29-26(36-20-21-12-5-3-6-13-21)18-11-19-32(29)28(23)30(33)25-17-10-9-16-24(25)22-14-7-4-8-15-22/h3-19H,2,20H2,1H3,(H,34,35)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
SKLOWZCWZFFLAT-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
8.2

> <PUBCHEM_EXACT_MASS>
474.17053325

> <PUBCHEM_MOLECULAR_FORMULA>
C31H24NO4-

> <PUBCHEM_MOLECULAR_WEIGHT>
474.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(N2C=CC=C(C2=C1C(=O)[O-])OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(N2C=CC=C(C2=C1C(=O)[O-])OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
70.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.17053325

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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
14  19  8
14  20  8
15  16  8
19  23  8
20  24  8
22  27  8
22  28  8
23  25  8
24  25  8
26  29  8
26  30  8
27  31  8
28  32  8
29  34  8
30  35  8
31  33  8
32  33  8
34  36  8
35  36  8
5  13  8
5  7  8
5  8  8
6  7  8
6  9  8
8  11  8
8  9  8

$$$$