69201182
  -OEChem-04242421542D

 43 45  0     0  0  0  0  0  0999 V2000
    8.4530    2.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    1.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -2.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -3.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    0.1907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2260   -3.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8913   -0.3149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6798   -0.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.8667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0390    3.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1060   -0.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160   -2.0783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3460   -0.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6890   -3.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5360   -3.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7629   -2.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 32  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  2  0  0  0  0
  6 17  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69201182

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAQAAAAA8QAAAAAAAAEABwAAAHgAACAAADAzhngY+jpIIFgCoA7T3TACCiCA3IiAI2CG+bNgMJvrEtbuGeajmwBHI+ceY+f+eoAABAAAQAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 6-(6-allyloxy-3-hydroxy-1H-indene-2-carbonyl)pyridine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(3-hydroxy-6-prop-2-enoxy-1H-inden-2-yl)-oxomethyl]-3-pyridinecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 6-(3-hydroxy-6-prop-2-enoxy-1<I>H</I>-indene-2-carbonyl)pyridine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 6-(3-hydroxy-6-prop-2-enoxy-1H-indene-2-carbonyl)pyridine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 6-[(3-oxidanyl-6-prop-2-enoxy-1H-inden-2-yl)carbonyl]pyridine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(6-allyloxy-3-hydroxy-1H-indene-2-carbonyl)nicotinic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17NO5/c1-3-8-26-14-5-6-15-13(9-14)10-16(18(15)22)19(23)17-7-4-12(11-21-17)20(24)25-2/h3-7,9,11,22H,1,8,10H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ULYZQEYKXNQZTL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
351.11067264

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CN=C(C=C1)C(=O)C2=C(C3=C(C2)C=C(C=C3)OCC=C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CN=C(C=C1)C(=O)C2=C(C3=C(C2)C=C(C=C3)OCC=C)O

> <PUBCHEM_CACTVS_TPSA>
85.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.11067264

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
12  15  8
13  16  8
15  16  8
17  18  8
18  20  8
20  21  8
21  22  8
6  17  8
6  22  8
8  12  8
8  9  8
9  13  8

$$$$