DBS
  Mrv0541 02231216242D          

 18 18  0  0  0  0            999 V2000
   -2.5868    0.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -0.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    0.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -0.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -0.8096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9856   -1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -2.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    0.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -1.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  1  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02710

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CO)(NC(=O)C1=C(O)C(O)=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1

> <INCHI_KEY>
VDTYHTVHFIIEIL-LURJTMIESA-N

> <FORMULA>
C10H11NO6

> <MOLECULAR_WEIGHT>
241.1974

> <EXACT_MASS>
241.058637089

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0469154699724077

> <JCHEM_AVERAGE_POLARIZABILITY>
22.059942805650415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.09026911666666641

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.307034640441366

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9795039022968606

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0257261660426527

> <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

> <JCHEM_REFRACTIVITY>
56.11710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02710

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01126

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3,-Dihydroxybenzoylserine

$$$$