323
  -OEChem-02210610462D

 17 18  0     0  0  0  0  0  0999 V2000
    6.3981    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
323

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwcIAAAAAAAAAAAAAAAAAAAAAAQDAAAAAAAACBAAAAGgAAAAAAAACABAwADjAAmAAEAIDSIAKICAIACAAgIAAGAIgIJgzICBoxhCKkIDqCqQgRwKDAgIcAAAAOAAgAAAAAAAAAEAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
chromen-2-one

> <PUBCHEM_IUPAC_NAME>
chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
chromen-2-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

> <PUBCHEM_CACTVS_XLOGP>
2.23

> <PUBCHEM_OPENEYE_MF>
C9H6O2

> <PUBCHEM_OPENEYE_MW>
146.143

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC(=O)O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC(=O)O2

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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_SUBSTANCE_ID>
150090

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000091645

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,2-Benzopyrone
2-Oxo-1,2-benzopyran
2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone
2-Propenoic acid, 3-(2-hydroxyphenyl)-delta-lactone
2H-1-Benzopyran, 2-oxo-
2H-1-Benzopyran-2-one
2H-Benzo(b)pyran-2-one
3-(2-Hydroxyphenyl)-2-propenoic delta-lactone
5,6-Benzo-alpha-pyrone
5-17-10-00143 (Beilstein Handbook Reference)
91-64-5
AI3-00753
BRN 0383644
Benzo-alpha-pyrone
CCRIS 181
COUMARIN
Caswell No. 259C
Cinnamic acid, o-hydroxy-, delta-lactone
Coumarinic anhydride
Coumarinic lactone
Cumarin
EINECS 202-086-7
EPA Pesticide Chemical Code 127301
HSDB 1623
Kumarin [Czech]
NCI C07103
NSC 8774
Rattex
Tonka bean camphor
cis-o-Coumaric acid anhydride
cis-o-Coumarinic acid lactone
o-Coumaric acid lactone
o-Hydroxycinnamic acid lactone
o-Hydroxycinnamic lactone
o-Hydroxyzimtsaure-lacton [German]

> <PUBCHEM_GENERIC_REGISTRY_NAME>
91-64-5

> <PUBCHEM_XREF_EXT_ID>
000091645

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000091645

> <PUBCHEM_CID_ASSOCIATIONS>
323  1

> <PUBCHEM_BONDANNOTATIONS>
1  2  8
1  3  8
2  4  8
3  7  8
4  8  8
5  6  8
5  7  8
6  9  8
7  8  8
8  11  8
9  11  8

$$$$