54678486
  -OEChem-04232413192D

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    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
    2.9061   -2.2673    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
    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
    2.9132   -2.8873    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
    9.5331   -2.0427    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 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 38  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  2  0  0  0  0
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  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
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 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
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 19 23  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 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54678486

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADQSAmAAyDoAABgCIAqDSCAACCAAgIAAIiAEGCMgMJzKEMRqCeiClwBEIuQeIzuCugAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-(3-oxo-1-phenyl-butyl)chromen-2-one

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-3-(3-oxidanylidene-1-phenyl-butyl)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
warfarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PJVWKTKQMONHTI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
308.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
308.3

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

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

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.10485899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  15  8
10  15  8
10  16  8
13  17  8
14  18  8
15  19  8
16  22  8
17  21  8
18  21  8
19  23  8
22  23  8
5  7  3
6  11  8
6  9  8
8  13  8
8  14  8
9  10  8

$$$$