Mrv0541 02231218212D          

 13 13  0  0  1  0            999 V2000
   15.0273  -10.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0273  -13.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4562  -12.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5983  -12.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5983  -10.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4562   -9.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1708  -11.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0273  -12.3624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7418  -11.9499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3128  -11.9499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7418  -11.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3128  -11.1248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4562  -10.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  8  2  1  6  0  0  0
  9  3  1  1  0  0  0
 10  4  1  1  0  0  0
 12  5  1  1  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00488

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1

> <INCHI_KEY>
AEMOLEFTQBMNLQ-WAXACMCWSA-N

> <FORMULA>
C6H10O7

> <MOLECULAR_WEIGHT>
194.1394

> <EXACT_MASS>
194.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998903561164441

> <JCHEM_AVERAGE_POLARIZABILITY>
16.324382634506076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-2.61226468

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.309229286068723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207791058651709

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686336570225478

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
35.790800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00488

> <NAME>
Glucuronic acid

> <UNII>
M7Y086VB5G

$$$$