119396
  -OEChem-10051723553D

 30 32  0     0  0  0  0  0  0999 V2000
   -1.2818    2.2754   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    2.8774    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    1.8663    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    0.3112    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -1.8965    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -1.8122   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -0.7747   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622   -1.2786   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    0.5974   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.0917    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    1.0750   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -1.1985   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    1.5293   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -2.1886   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696    0.5444    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -0.2712   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    1.0918   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514   -1.7385    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200   -0.3728    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938   -0.7284    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -2.4423    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -2.4393   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -2.2652   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -3.2587   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    1.8436    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0686   -2.4539    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545   -0.0395    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    3.0823    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720    1.9590    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2054    0.0005    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  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 20  1  0  0  0  0
  4 30  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13175

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC(O)=C2C(CC3=C(C(O)=CC=C3)C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-10-3-1-2-7-4-8-5-9(15(19)20)6-11(17)13(8)14(18)12(7)10/h1-3,5-6,16-17H,4H2,(H,19,20)

> <INCHI_KEY>
OZFQHULMMDWMIV-UHFFFAOYSA-N

> <FORMULA>
C15H10O5

> <MOLECULAR_WEIGHT>
270.2369

> <EXACT_MASS>
270.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.047655957292876

> <JCHEM_AVERAGE_POLARIZABILITY>
26.559335316480205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.9015993289999997

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.46661380473672

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5360466447898564

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6153656680590025

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
71.5307

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$