69707945
  -OEChem-05112403142D

 48 51  0     0  0  0  0  0  0999 V2000
    4.9889    0.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -3.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136   -4.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708   -2.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -3.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -3.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -3.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    4.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    4.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030   -3.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.4663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -0.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    1.9453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    1.1653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -1.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -4.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -1.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492   -4.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    3.2202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    2.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    4.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276    3.8884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    5.0941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -4.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 29  1  0  0  0  0
  3 48  1  0  0  0  0
  4 29  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  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 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 29  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69707945

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAACAAADAzhngY+zrMMHgCoA7T3TASCiCA3YiAI2CG9bNgOJvLEtbuHeSjmwBnY+YeayfCeQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1-benzyloxy-2-methyl-indolizine-3-carbonyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2-methyl-1-phenylmethoxy-3-indolizinyl)-oxomethyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-methyl-1-phenylmethoxyindolizine-3-carbonyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-(2-methyl-1-phenylmethoxyindolizine-3-carbonyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-methyl-1-phenylmethoxy-indolizin-3-yl)carbonylbenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1-benzoxy-2-methyl-indolizine-3-carbonyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19NO4/c1-16-21(22(26)18-10-12-19(13-11-18)24(27)28)25-14-6-5-9-20(25)23(16)29-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
UQQJSMWHAWOUBR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
385.13140809

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N2C=CC=CC2=C1OCC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N2C=CC=CC2=C1OCC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.13140809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  14  8
12  16  8
14  16  8
15  19  8
15  20  8
18  24  8
18  25  8
19  21  8
20  22  8
21  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
5  11  8
5  6  8
5  7  8
6  8  8
7  12  8
7  9  8
8  9  8

$$$$