71477772
  -OEChem-05142406562D

 36 37  0     0  0  0  0  0  0999 V2000
    5.4641   -0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -0.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71477772

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
307

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADQSgmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOiClwBUIqYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(2-ethylbutoxy)chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-(2-ethylbutoxy)-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(2-ethylbutoxy)chromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-(2-ethylbutoxy)chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(2-ethylbutoxy)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(2-ethylbutoxy)coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O3/c1-3-11(4-2)10-17-13-7-5-12-6-8-15(16)18-14(12)9-13/h5-9,11H,3-4,10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OLNZHDKKDMIRJJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
246.125594432

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
246.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC)COC1=CC2=C(C=C1)C=CC(=O)O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)COC1=CC2=C(C=C1)C=CC(=O)O2

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.125594432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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
10  12  8
11  13  8
12  15  8
13  14  8
14  15  8
14  16  8
16  17  8
17  18  8
2  13  8
2  18  8

$$$$