BYS
  Mrv0541 02231216132D          

 27 29  0  0  0  0            999 V2000
   -0.7354    0.2029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7354    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    1.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    1.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -0.2096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0209   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936   -1.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -1.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    0.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065   -0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -1.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225   -1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    0.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -0.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  6  0  0  0
  1 12  1  0  0  0  0
  1 26  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  1  0  0  0
 12 27  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02450

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(C(O)=O)[C@]([H])(CC1=CC2=C(OCO2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1

> <INCHI_KEY>
ASEJDWRSZYAIOT-GJZGRUSLSA-N

> <FORMULA>
C19H18O6

> <MOLECULAR_WEIGHT>
342.3426

> <EXACT_MASS>
342.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9797765329551673

> <JCHEM_AVERAGE_POLARIZABILITY>
34.75078509695837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-3-benzylbutanedioic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
3.467468332333333

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.598196496925323

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6159190270401345

> <JCHEM_PKA_STRONGEST_BASIC>
-4.74141081438188

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
87.84490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02450

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00786

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Benzo[1,3]Dioxol-5-Ylmethyl-3-Benzyl-Succinic Acid

$$$$