69707947
  -OEChem-05231321382D

 48 51  0     0  0  0  0  0  0999 V2000
    4.9889   -1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    3.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    4.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708    2.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -2.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -3.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -4.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -4.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    3.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138    2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    3.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -1.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -2.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    3.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    1.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -4.4910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596   -2.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251   -2.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039   -3.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739   -3.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920   -4.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    4.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279    1.5392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    4.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  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 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  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
  9 30  1  0  0  0  0
 10 16  2  0  0  0  0
 10 31  1  0  0  0  0
 11 17  2  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 37  1  0  0  0  0
 20 26  1  0  0  0  0
 20 38  1  0  0  0  0
 21 27  2  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69707947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAACAAADAzhngY+zrMMHgCoA7T3TASCiCA3YiAI2CG/bNgOJvLEtbuHeSjmwBnY+YeayfCewAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-(o-tolylmethoxy)indolizine-3-carbonyl]benzoic acid

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

> <PUBCHEM_IUPAC_NAME>
4-[1-[(2-methylphenyl)methoxy]indolizine-3-carbonyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[1-[(2-methylphenyl)methoxy]indolizin-3-yl]carbonylbenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-(2-methylbenzyl)oxyindolizine-3-carbonyl]benzoic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
CCOVOJCSWJJWMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
385.131408

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
385.41196

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1COC2=C3C=CC=CN3C(=C2)C(=O)C4=CC=C(C=C4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1COC2=C3C=CC=CN3C(=C2)C(=O)C4=CC=C(C=C4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.131408

> <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>
10  16  8
11  17  8
14  18  8
14  19  8
15  20  8
15  21  8
16  17  8
18  22  8
19  24  8
20  26  8
21  27  8
22  25  8
24  25  8
26  28  8
27  28  8
5  10  8
5  6  8
5  7  8
6  11  8
6  8  8
7  9  8
8  9  8

$$$$