49867153
  -OEChem-10051723573D

 39 41  0     1  0  0  0  0  0999 V2000
    1.6225    0.9828   -0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -2.4927   -0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -2.5785    0.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -0.0338   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    3.4712    0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    0.0013    1.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -0.1541   -0.9606 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -1.4097    0.1612 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6828   -1.4596    0.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7690   -0.0902   -0.3679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0404   -0.1775    0.5787 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0217    1.0996    0.2375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4005   -0.1132    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    2.4305   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784    0.0369    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868   -0.0617   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768    0.1436    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -0.0552   -1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138    0.1485    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528    0.0509   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3264    0.2607    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -1.5755    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -1.6181   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   -0.0718   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -0.1176    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    1.1424    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    2.4662   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445    2.6044   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    0.0511    2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -2.4476    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181   -2.3650   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230   -0.0086    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655    0.2169    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    4.3075   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -0.1309   -2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4717    0.0545   -1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7656   -0.7359    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837    0.7753    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9320    0.8381   -0.0737 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 31  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03133

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(C2=NC3=C(N2)C=C(C)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O5/c1-6-2-3-7-8(4-6)16-14(15-7)13-12(20)11(19)10(18)9(5-17)21-13/h2-4,9-13,17-20H,5H2,1H3,(H,15,16)/t9-,10-,11+,12-,13-/m1/s1

> <INCHI_KEY>
XIJZORUYQZBFJK-UJPOAAIJSA-N

> <FORMULA>
C14H18N2O5

> <MOLECULAR_WEIGHT>
294.3031

> <EXACT_MASS>
294.121571696

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006948541331952561

> <JCHEM_AVERAGE_POLARIZABILITY>
29.762831766172212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(6-methyl-1H-1,3-benzodiazol-2-yl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.7590398469999998

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.617268916648316

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.234406755684658

> <JCHEM_PKA_STRONGEST_BASIC>
4.848782467436255

> <JCHEM_POLAR_SURFACE_AREA>
118.83000000000001

> <JCHEM_REFRACTIVITY>
72.5301

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$