445248
  -OEChem-10051719543D

 25 25  0     1  0  0  0  0  0999 V2000
    2.7670   -0.6292    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -2.6027   -0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -2.0294    0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    2.4523   -0.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    1.7100   -0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176    1.0763    0.3279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212    0.3937   -0.3928 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -0.3569   -0.1807 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5832   -1.6108    0.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8606    0.7604    0.6951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9086   -1.3391   -0.1239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3184    0.1294   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762    2.0462    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -0.0885   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -2.0388    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    0.4702    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -1.7375   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193    1.9003    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    2.8515    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.8535    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -3.3996   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -1.6920    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -0.2842   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    2.5895   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    1.8807   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  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 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02376

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)C(NO)=N[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5-/m1/s1

> <INCHI_KEY>
VBXHGXTYZGYTQG-SQOUGZDYSA-N

> <FORMULA>
C6H12N2O5

> <MOLECULAR_WEIGHT>
192.1699

> <EXACT_MASS>
192.074621504

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.022707984884457865

> <JCHEM_AVERAGE_POLARIZABILITY>
17.485356021423733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-3.342954004

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.37007550989858

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.420775908999225

> <JCHEM_PKA_STRONGEST_BASIC>
5.366243236855065

> <JCHEM_POLAR_SURFACE_AREA>
125.54000000000002

> <JCHEM_REFRACTIVITY>
51.16519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$