688857
  -OEChem-02282017273D

 30 32  0     1  0  0  0  0  0999 V2000
   -0.0017   -0.7325   -0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    3.1379   -0.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229   -2.4052    0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    0.3519    0.3498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5168    1.6356   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -0.0468    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    0.8430   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.9846   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -0.4541   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    1.0525    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -1.5466    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329    0.4223    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -0.8830   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -1.3398    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957   -0.0433    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    0.0550    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934   -1.2504   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9505   -0.7813   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224    0.4851    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300    2.4633   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951    1.5193   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602    2.0530    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051   -2.5584    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    1.0760    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -1.2514   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    0.1269    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154    0.4207    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -1.8990   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918   -1.0665   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.0798    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04274

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$