54678504
 OpenBabel05082101102D

 38 41  0  0  1  0  0  0  0  0999 V2000
    4.6660   -1.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2846    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2480   -1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0401   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1461   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0482   -1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    0.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    1.8672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    2.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    2.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    1.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    1.8672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7076   -1.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5734    0.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5863   -1.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 35  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54678504

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
481

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAADBQAAAGgAACAAADQSAmAAwDoAABgCIAiDSCAACCAAgIAAIiAEGCMgMJzKEMRqCeiClwBEIuQeIyPCOgAAAAAAYAAAAAAQAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-tetralin-1-yl-chromen-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzopyran-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one

>  <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-tetralin-1-yl-coumarin

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2

>  <PUBCHEM_IUPAC_INCHIKEY>
ULSLJYXHZDTLQK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.1

>  <PUBCHEM_EXACT_MASS>
292.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
292.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.109944

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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  14  8
1  18  8
10  13  8
10  14  8
11  16  8
12  17  8
13  15  8
15  18  8
15  19  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
4  10  3
7  11  8
7  9  8
9  12  8

$$$$
