84265
  -OEChem-10051720183D

 30 30  0     1  0  0  0  0  0999 V2000
    1.6274   -0.8667    0.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.8900   -0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    1.9995    0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -2.1965   -0.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251   -0.7854    0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    0.9047    0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -0.7475   -0.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961    0.7647   -0.8268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6838   -0.2399    0.2236 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2294    1.2271   -0.5034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1494    0.0131   -0.3199 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3282   -1.3832    0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5618    0.3976    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   -0.1272    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -0.8503   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    0.3112   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    0.2846    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    1.8863   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -0.5525   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -2.0209    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    0.9053    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    1.0391   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519   -1.5641   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    2.3227    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    2.4793    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315   -3.0849   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.5169    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757   -0.4916    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197   -0.6594   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960   -1.9265   -0.0348 H   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
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03567

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1

> <INCHI_KEY>
OVRNDRQMDRJTHS-CBQIKETKSA-N

> <FORMULA>
C8H15NO6

> <MOLECULAR_WEIGHT>
221.2078

> <EXACT_MASS>
221.089937217

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.706797344266724e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
20.581216896348444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-3.220574411666667

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.811681816700894

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.604129514800414

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5720778168170415

> <JCHEM_POLAR_SURFACE_AREA>
119.25000000000001

> <JCHEM_REFRACTIVITY>
47.024699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$