54699214
  -OEChem-05152403132D

 39 41  0     0  0  0  0  0  0999 V2000
    6.3981    1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007   -1.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9097    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0788   -1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807   -1.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0359   -1.7488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4113    0.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5997    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8872   -1.9298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452   -1.5923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0804   -0.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9937   -0.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    0.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    0.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4706    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 10  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  9  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
 10 11  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>
54699214

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQAAAAAAAAACBAAAAGgAACAAADQSAmAAwDoAABgCIAqDSCAACCAAgIAAIiAEGCMgMJzaMMRqCeiCl4BEIuQeIyOCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-cyclopentyl-1-oxopropyl)-4-hydroxy-1-benzopyran-2-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-cyclopentylpropanoyl)-4-hydroxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18O4/c18-13(10-9-11-5-1-2-6-11)15-16(19)12-7-3-4-8-14(12)21-17(15)20/h3-4,7-8,11,19H,1-2,5-6,9-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
DUVZBAGDLPUVNJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
286.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
286.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)CCC(=O)C2=C(C3=CC=CC=C3OC2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)CCC(=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

$$$$