70576038
  -OEChem-05132405162D

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    4.6038   -1.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3856    1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    1.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320    0.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679   -0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740   -1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679    0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740    0.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -0.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430   -0.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    0.5635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -1.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    0.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -0.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -1.6100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812   -2.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9631   -2.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8100   -2.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0369   -1.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -1.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200   -0.9924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -0.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    0.3405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    1.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522    1.8584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690    0.3176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 22  1  0  0  0  0
  3 44  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  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 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 23  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70576038

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRAAAAGgAACAAADFSgmAIyBoAABgCIAqBSAAACCAAkIAAAiAEGCMgMNzaGNRqCeWCl4BUIuYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-7-(cyclohexoxy)-5-hydroxy-3-(hydroxymethylene)-2,2-dimethyl-chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3E)-7-cyclohexyloxy-5-hydroxy-3-(hydroxymethylidene)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-7-cyclohexyloxy-5-hydroxy-3-(hydroxymethylidene)-2,2-dimethylchromen-4-one

> <PUBCHEM_IUPAC_NAME>
(3E)-7-cyclohexyloxy-5-hydroxy-3-(hydroxymethylidene)-2,2-dimethylchromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-7-cyclohexyloxy-2,2-dimethyl-5-oxidanyl-3-(oxidanylmethylidene)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-7-(cyclohexoxy)-5-hydroxy-3-(hydroxymethylene)-2,2-dimethyl-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22O5/c1-18(2)13(10-19)17(21)16-14(20)8-12(9-15(16)23-18)22-11-6-4-3-5-7-11/h8-11,19-20H,3-7H2,1-2H3/b13-10-

> <PUBCHEM_IUPAC_INCHIKEY>
LKQWMOQZTFFWRE-RAXLEYEMSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
318.14672380

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22O5

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(=CO)C(=O)C2=C(C=C(C=C2O1)OC3CCCCC3)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(/C(=C\O)/C(=O)C2=C(C=C(C=C2O1)OC3CCCCC3)O)C

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.14672380

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  17  8
13  19  8
14  16  8
14  17  8
16  22  8
19  22  8

$$$$