151483
  -OEChem-10051720003D

 28 28  0     1  0  0  0  0  0999 V2000
    3.4329    2.0757    0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -2.0520   -0.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -1.4009   -1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -1.7311    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5126   -1.0328    0.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857   -0.6675    1.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    0.4503   -0.2773 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    0.0945   -0.5727 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4893    1.3253   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    0.1785   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -0.3402   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -0.7024   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943   -0.7909    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    1.5473   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -0.1941    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086    2.0554    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670    1.1848    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -0.4834   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923    1.2574    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    1.9652   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    1.0435   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    2.2563   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647    3.1291    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430    1.5873    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044    2.8532    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -2.2649   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053   -2.2901    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987   -1.9488    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02710

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VDTYHTVHFIIEIL-LURJTMIESA-N/SDF?record_type=3d

> <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

$$$$