54680692
 OpenBabel05082101102D

 37 39  0  0  1  0  0  0  0  0999 V2000
    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
    6.3981    0.2673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981    1.2673    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
    7.2641   -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
    3.8000   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7673    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
    7.2641   -1.2327    0.0000 C   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
    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
    8.1301   -1.7327    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
    2.9061   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.2327    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
    6.9350    0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    2.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8873    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
    8.1301   -2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.0773    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
    9.5331   -1.5427    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
    4.1291    1.5773    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 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 36  1  0  0  0  0
  3 11  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 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54680692

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
420

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADQSAmAAyDoAABgCIAiDSCAACCAAgIAAIiAEGCMgMJzKEMRqCeiClwBEIuQeIyOCOgAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-(1-phenylpropyl)chromen-2-one

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-(1-phenylpropyl)chromen-2-one

>  <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-(1-phenylpropyl)chromen-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-3-(1-phenylpropyl)chromen-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-(1-phenylpropyl)coumarin

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DQDAYGNAKTZFIW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.6

>  <PUBCHEM_EXACT_MASS>
280.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
280.3

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

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

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.109944

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
1  11  8
1  14  8
12  16  8
13  17  8
14  18  8
15  20  8
16  19  8
17  19  8
18  21  8
20  21  8
4  5  3
6  11  8
6  8  8
7  12  8
7  13  8
8  9  8
9  14  8
9  15  8

$$$$
