54682651
  -OEChem-05102421582D

 39 41  0     1  0  0  0  0  0999 V2000
    9.8622   -2.2327    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    1.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 21  2  0  0  0  0
 17 23  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54682651

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgIACAAADQaAmCAyDoAABgCIAqDSCAACCAAgJQAIiAEGCsgMJzKFMxqCeiClwBEIuQeIzuCuhAAAAAAIAAAIAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[1-(4-chlorophenyl)-3-oxo-butyl]-4-hydroxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[1-(4-chlorophenyl)-3-oxidanylidene-butyl]-4-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[1-(4-chlorophenyl)-3-keto-butyl]-4-hydroxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DEKWZWCFHUABHE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
342.0658866

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15ClO4

> <PUBCHEM_MOLECULAR_WEIGHT>
342.8

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

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

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.0658866

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  11  8
11  16  8
11  17  8
14  18  8
15  19  8
16  21  8
17  23  8
18  22  8
19  22  8
2  12  8
2  16  8
21  24  8
23  24  8
6  8  3
7  10  8
7  12  8
9  14  8
9  15  8

$$$$