5280343
  -OEChem-10051720313D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.3256   -0.8658   -0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    2.6650   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111    1.7247    0.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    2.8247    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541   -3.0185    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260   -0.5543    2.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621   -0.7455   -0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    0.4858    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -0.7456   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    0.2883   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    0.0180   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    1.5360   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    1.7149    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    0.5474    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -1.9257   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -1.8685    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -0.1435    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724   -0.6343    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093   -0.0766   -1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054   -0.3998    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783   -0.3325   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263   -0.4943   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -2.8883   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -0.0715    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5576   -0.5880    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    0.0465   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -0.4053   -2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675    2.4118   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    2.4741    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988   -2.7937    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637   -0.3751    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712   -1.1700    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 20  1  0  0  0  0
  6 31  1  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04216

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

> <INCHI_KEY>
REFJWTPEDVJJIY-UHFFFAOYSA-N

> <FORMULA>
C15H10O7

> <MOLECULAR_WEIGHT>
302.2357

> <EXACT_MASS>
302.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9600965993098791

> <JCHEM_AVERAGE_POLARIZABILITY>
28.535207697849263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.156299464

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.848394398897066

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.379031589669055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9896446830151295

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
76.8622

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$