BDS
  Mrv0541 02231216002D          

 30 33  0  0  0  0            999 V2000
    0.2728    0.1643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9873   -0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -1.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728    0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873    2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008    2.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858    1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008    1.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -0.2482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1561    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -0.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561    0.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -2.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -2.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -2.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -2.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546   -1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -1.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    0.4563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.3358    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 15  1  0  0  0  0
  1 29  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 14  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
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  1  0  0  0
 15 30  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02154

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=C2OCOC2=C1)(C(O)=O)[C@]([H])(CC1=CC=C2OCOC2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-4,7-8,13-14H,5-6,9-10H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1

> <INCHI_KEY>
FFYBYVPVYLMLAR-KBPBESRZSA-N

> <FORMULA>
C20H18O8

> <MOLECULAR_WEIGHT>
386.3521

> <EXACT_MASS>
386.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9916267422133358

> <JCHEM_AVERAGE_POLARIZABILITY>
38.2119870113141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
3.0907017999999993

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.209954645915158

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2392187700870414

> <JCHEM_PKA_STRONGEST_BASIC>
-4.440380823187553

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000002

> <JCHEM_REFRACTIVITY>
93.61180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02154

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00654

> <DRUG_GROUPS>
experimental

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

$$$$