QUA
  Mrv0541 02231216172D          

 19 20  0  0  0  0            999 V2000
   -2.0230    1.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    1.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    1.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    1.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8349    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    2.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -0.9387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8349   -1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    2.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    1.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -0.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  1  0  0  0
  8 11  1  0  0  0  0
  8 18  1  6  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  1  0  0  0
 12 15  1  0  0  0  0
 12 19  1  6  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02566

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(O)C1=CC(=NC2=C1C=CC[C@]2([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1

> <INCHI_KEY>
FCGZNXGKWUHBKD-WKEGUHRASA-N

> <FORMULA>
C12H13NO4

> <MOLECULAR_WEIGHT>
235.2359

> <EXACT_MASS>
235.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8532634109353495

> <JCHEM_AVERAGE_POLARIZABILITY>
23.658865245925554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S)-8-hydroxy-4-[(1S)-1-hydroxyethyl]-7,8-dihydroquinoline-2-carboxylic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-1.4586451170383306

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.623954678076093

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0472805964508152

> <JCHEM_PKA_STRONGEST_BASIC>
6.643037642155017

> <JCHEM_POLAR_SURFACE_AREA>
90.65

> <JCHEM_REFRACTIVITY>
61.687200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02566

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02731

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-Hydroxy-4-(1-Hydroxyethyl)Quinoline-2-Carboxylic Acid

$$$$