113
  Mrv0541 02231216192D          

 25 27  0  0  0  0            999 V2000
    2.4567    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -0.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -0.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133    1.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -0.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    0.7895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8301   -0.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -0.4480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1712   -0.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    1.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422   -1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -1.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -1.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301   -1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -1.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133   -1.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    1.3734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -0.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  1  0  0  0
 12 24  1  6  0  0  0
 13 14  1  0  0  0  0
 14 19  1  6  0  0  0
 14 25  1  1  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02593

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CC2=C(C(=O)C3=C(O2)C=C(O)C(O)=C3C(O)=O)[C@]([H])(OC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O8/c1-5-3-7-10(15(21-2)22-5)13(18)9-8(23-7)4-6(16)12(17)11(9)14(19)20/h4-5,15-17H,3H2,1-2H3,(H,19,20)/t5-,15+/m0/s1

> <INCHI_KEY>
RSFJMLCZHPZXCW-AANKLQPISA-N

> <FORMULA>
C15H14O8

> <MOLECULAR_WEIGHT>
322.2669

> <EXACT_MASS>
322.068867424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.694851821822639

> <JCHEM_AVERAGE_POLARIZABILITY>
30.564699393374685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S)-7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-1H,3H,4H,10H-pyrano[4,3-b]chromene-9-carboxylic acid

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.5570157979999997

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.6426663026477435

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.253626395359171

> <JCHEM_PKA_STRONGEST_BASIC>
-4.026034256036523

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
77.55590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02593

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00011

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8-Dihydroxy-1-Methoxy-3-Methyl-10-Oxo-4,10-Dihydro-1h,3h-Pyrano[4,3-B]Chromene-9-Carboxylic Acid

$$$$