10239
  -OEChem-10061700263D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.7459    2.2330   -0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    2.7039    1.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    2.8443   -1.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   -1.3704    0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -0.2530   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    0.9856   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -0.1550   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -1.4219    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898    1.0419   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   -0.2056   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -0.3439   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -2.6521    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792   -1.5875   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -2.7428    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -0.2446   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -0.2158    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    2.2463   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188   -0.2935   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3090   -0.2648    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109   -0.3038    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    0.5412   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -3.5720    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629   -1.6542   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -3.7173    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004   -0.2376   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829   -0.1862    2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654   -0.3239   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480   -0.2728    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962   -0.3420    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    2.9758   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962    3.5494    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  2  0  0  0  0
 16 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13596

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C(O)C(=NC2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11NO3/c18-15-13(16(19)20)11-8-4-5-9-12(11)17-14(15)10-6-2-1-3-7-10/h1-9,18H,(H,19,20)

> <INCHI_KEY>
XAPRFLSJBSXESP-UHFFFAOYSA-N

> <FORMULA>
C16H11NO3

> <MOLECULAR_WEIGHT>
265.2634

> <EXACT_MASS>
265.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9863840079115359

> <JCHEM_AVERAGE_POLARIZABILITY>
27.3575221132607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-2-phenylquinoline-4-carboxylic acid

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.939065334426636

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.897565083625135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.361832422119052

> <JCHEM_PKA_STRONGEST_BASIC>
1.7204133534732413

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
73.98060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$