5289243
  -OEChem-10051719583D

 30 31  0     1  0  0  0  0  0999 V2000
   -2.2318   -2.2339    1.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    3.2059    1.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -2.7033   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.7771   -0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -1.5067   -0.1098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -1.8318   -0.0924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9421    0.4675   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601   -0.9183   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    1.2742    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274   -1.1822   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    2.7646    0.1149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2871    1.0433   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462    0.2800   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    0.6918    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -0.6884   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8462    3.4616   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -1.3472   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -2.7441   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159   -1.7039   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -1.2733   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    3.1597    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    2.0766    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    0.7230   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    1.2960    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    3.1319   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279    3.2931   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094    4.5465   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241   -1.4427    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    2.6575    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034   -3.1372   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02566

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$