6323454
  -OEChem-10051719393D

 34 37  0     1  0  0  0  0  0999 V2000
   -2.4392    1.9659   -0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063   -1.4928    0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -2.5164   -0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106   -1.9469    0.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989    2.4353   -0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    1.5614    0.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980    0.7856    0.1593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0827   -0.3679   -0.4966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6068   -0.1918   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414    2.2929   -0.3028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1229    1.0643   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260    0.3184    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338   -1.1590    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -1.3847   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    1.3000   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668    3.1536    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   -1.1641   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    0.1295   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    0.3239    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -2.2652    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538   -0.7749    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -2.0673    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.8693    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -0.4164   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474    2.9108   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430    0.4847   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8642    0.7745    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798    2.5674    1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    3.6152    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145    3.9535    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902   -3.2828    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219   -0.6412    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987   -2.9219    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    1.4725    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6 19  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01668

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC(=O)O[C@]1([H])C1=C(C(=O)C3=C(C=CC=C3O)C1=O)[C@]([H])(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-6-11-13(16-9(21-6)5-10(18)22-16)14(19)7-3-2-4-8(17)12(7)15(11)20/h2-4,6,9,16-17H,5H2,1H3/t6-,9-,16-/m0/s1

> <INCHI_KEY>
XUWPJKDMEZSVTP-UOSCCXBLSA-N

> <FORMULA>
C16H12O6

> <MOLECULAR_WEIGHT>
300.2629

> <EXACT_MASS>
300.063388116

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05775783770762456

> <JCHEM_AVERAGE_POLARIZABILITY>
29.007573448241533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11R,15S,17S)-4-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.4574891886666665

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.212551607472523

> <JCHEM_PKA_STRONGEST_BASIC>
-4.220759825562076

> <JCHEM_POLAR_SURFACE_AREA>
89.90000000000002

> <JCHEM_REFRACTIVITY>
74.2609

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$