54689728
  -OEChem-05132409392D

 39 41  0     0  0  0  0  0  0999 V2000
    6.3981    1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742   -0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    2.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    2.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4 15  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
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54689728

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBAAAAGgAACAAADQSAmAAwDoAABgCIAqDSCAACCAAgIAAIiAEGCMgMJzaMMRqCeiCl4BEIuQeIyLCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-cyclohexylacetyl)-4-hydroxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-cyclohexyl-1-oxoethyl)-4-hydroxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-cyclohexylacetyl)-4-hydroxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
3-(2-cyclohexylacetyl)-4-hydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-cyclohexylethanoyl)-4-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-cyclohexylacetyl)-4-hydroxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18O4/c18-13(10-11-6-2-1-3-7-11)15-16(19)12-8-4-5-9-14(12)21-17(15)20/h4-5,8-9,11,19H,1-3,6-7,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
SVCSEACFHNYQRG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
286.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
286.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)CC(=O)C2=C(C3=CC=CC=C3OC2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)CC(=O)C2=C(C3=CC=CC=C3OC2=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.12050905

> <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>
13  14  8
13  15  8
14  16  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
2  15  8
2  17  8
20  21  8

$$$$