70598593
  -OEChem-05052407392D

 35 37  0     0  0  0  0  0  0999 V2000
    4.6660   -1.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    1.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -0.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923    1.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961   -0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6602    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    0.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    0.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -2.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -1.4847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    1.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3249    0.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278    0.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7985   -0.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1984    0.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6578    1.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70598593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
394

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADASgmAIwDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuYeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
allyl 1-hydroxy-9H-xanthene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-hydroxy-9H-xanthene-2-carboxylic acid prop-2-enyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
prop-2-enyl 1-hydroxy-9<I>H</I>-xanthene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
prop-2-enyl 1-hydroxy-9H-xanthene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-enyl 1-oxidanyl-9H-xanthene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hydroxy-9H-xanthene-2-carboxylic acid allyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14O4/c1-2-9-20-17(19)12-7-8-15-13(16(12)18)10-11-5-3-4-6-14(11)21-15/h2-8,18H,1,9-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
OOVNXTSOADAGKE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
282.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
282.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCOC(=O)C1=C(C2=C(C=C1)OC3=CC=CC=C3C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCOC(=O)C1=C(C2=C(C=C1)OC3=CC=CC=C3C2)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  11  8
11  14  8
12  14  8
13  16  8
15  17  8
16  17  8
6  10  8
6  8  8
7  13  8
7  9  8
8  12  8
9  15  8

$$$$