54744201
  -OEChem-05231918463D

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   -4.6732   -0.0115    1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    0.7204    0.2880 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1444    0.3673    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    1.6962   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   -0.5307    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645   -0.2903   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -0.5903   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    0.8114    1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    3.1170   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -0.1788    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -1.1877    1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927   -1.0208   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848   -1.2736   -1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -0.4249    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5379   -2.3347    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -2.1677   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    4.1229   -1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590   -2.8248    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -1.5290   -1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561   -1.1049   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00048

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BHBOXPNWDGYJNB-CQSZACIVSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](CC(C)=O)(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C(O)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O5/c1-11(20)10-14(12-6-3-2-4-7-12)16-17(22)13-8-5-9-15(21)18(13)24-19(16)23/h2-9,14,21-22H,10H2,1H3/t14-/m1/s1

> <INCHI_KEY>
BHBOXPNWDGYJNB-CQSZACIVSA-N

> <FORMULA>
C19H16O5

> <MOLECULAR_WEIGHT>
324.332

> <EXACT_MASS>
324.099773615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.81760195808603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dihydroxy-3-[(1R)-3-oxo-1-phenylbutyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.091142040666666

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.776929760798062

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.339462451568313

> <JCHEM_PKA_STRONGEST_BASIC>
-4.37534748886835

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
88.84100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S,S)-warfarin alcohol

> <JCHEM_VEBER_RULE>
0

$$$$