5281672
  -OEChem-10051719543D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.5112   -0.8516    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098    2.6902   -0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299    1.7027   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    2.8249   -0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210   -3.0446    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -0.4639   -2.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -0.4021    2.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837   -0.6789   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    0.4822   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    0.3107    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779   -0.7439    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    0.0535    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    1.5542   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    1.7195   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    0.5310    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099   -1.9315    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -0.0544    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -0.0847   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042   -1.8872    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -0.6583    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -0.3303   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598   -0.2997    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -0.4378    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -2.8901    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    0.0512    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -0.0031   -2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7523   -0.6219    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    2.4455   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    2.4583   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6693   -2.8284    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.6299   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658   -0.2143    2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450   -1.0814    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  2  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  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 23  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 20 27  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02375

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H

> <INCHI_KEY>
IKMDFBPHZNJCSN-UHFFFAOYSA-N

> <FORMULA>
C15H10O8

> <MOLECULAR_WEIGHT>
318.2351

> <EXACT_MASS>
318.037567296

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0496981900508962

> <JCHEM_AVERAGE_POLARIZABILITY>
29.468621048343266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.8527341423333332

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.717616180605627

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.37283944754045

> <JCHEM_PKA_STRONGEST_BASIC>
-4.050760199655587

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
78.8431

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$