HZ3
  Mrv0541 02241213442D          

 31 34  0  0  0  0            999 V2000
   -1.3672    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    2.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    2.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712    0.8340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5112    1.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    1.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -1.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -2.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489   -1.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    0.1136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3344   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162   -1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128   -2.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    1.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403   -0.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  8 22  2  0  0  0  0
  9  8  1  0  0  0  0
  9 30  1  6  0  0  0
 10  9  1  0  0  0  0
 10 21  1  0  0  0  0
 11  9  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 15 12  2  0  0  0  0
 16 21  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  2  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 29  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 26  2  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07932

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12O[C@]([H])(C(C(=O)OC)=C1C(=O)OC)C(=C2C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O7/c1-27-21(25)17-18(22(26)28-2)20-16(12-5-9-14(24)10-6-12)15(19(17)29-20)11-3-7-13(23)8-4-11/h3-10,19-20,23-24H,1-2H3/t19-,20+

> <INCHI_KEY>
CRLQCBACIMUGDZ-BGYRXZFFSA-N

> <FORMULA>
C22H18O7

> <MOLECULAR_WEIGHT>
394.3741

> <EXACT_MASS>
394.10525293

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9425322550529991

> <JCHEM_AVERAGE_POLARIZABILITY>
39.93856196580527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.0086940669999995

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.123976281292167

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.8738935615298855

> <JCHEM_PKA_STRONGEST_BASIC>
-4.295611536421375

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
103.30450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07932

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

$$$$