69708271
  -OEChem-04262411032D

 35 37  0     0  0  0  0  0  0999 V2000
    4.9889    2.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136   -2.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708   -1.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -2.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -2.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    0.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.3409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -2.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    0.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    2.9376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492   -2.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -0.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -2.9376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 32  1  0  0  0  0
  2 10  2  0  0  0  0
  3 22  1  0  0  0  0
  3 35  1  0  0  0  0
  4 22  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 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69708271

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
444

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgAACAAADAzBngQ+zrMMGgCoA7T3TASCgCA3YiAI2CG9bNgKJvLSlbOEcQhmwBnY2YeayfCeQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13NO4/c1-10-14(18-9-3-2-4-13(18)15(10)19)16(20)11-5-7-12(8-6-11)17(21)22/h2-9,19H,1H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
NZCRYHBQRLVINP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
295.08445790

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
295.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N2C=CC=CC2=C1O)C(=O)C3=CC=C(C=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N2C=CC=CC2=C1O)C(=O)C3=CC=C(C=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
79

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.08445790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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
12  16  8
14  17  8
14  18  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
5  11  8
5  6  8
5  7  8
6  8  8
7  12  8
7  9  8
8  9  8

$$$$