Mrv1909 02282022272D          

 18 20  0  0  0  0            999 V2000
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8581    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8 18  2  0  0  0  0
  8  9  1  0  0  0  0
 10  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  6  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04274

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC2=C(C=C1)C(=O)C[C@H](O2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1

> <INCHI_KEY>
SWAJPHCXKPCPQZ-AWEZNQCLSA-N

> <FORMULA>
C15H12O3

> <MOLECULAR_WEIGHT>
240.254

> <EXACT_MASS>
240.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.13735829095254734

> <JCHEM_AVERAGE_POLARIZABILITY>
25.37289999372411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-7-hydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.792238693666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.73464276975929

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.797975572605164

> <JCHEM_PKA_STRONGEST_BASIC>
-4.939949415614574

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
67.32800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04274

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01141

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-7-hydroxyflavanone

> <SYNONYMS>
(-)-7-Hydroxyflavanone

$$$$