6102810
  -OEChem-10051720423D

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    0.8734   -2.2594   -0.5675 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4680   -3.5963   -0.1184 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9930   -3.5745   -0.2236 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5758   -2.3274    0.4412 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8478   -1.0627   -0.0142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6373   -2.2154   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8078    1.2614    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    1.8042   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    1.9584    1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    3.0566   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    3.2107    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    3.7599   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
M  CHG  2  11  -1  13   1
M  END
> <DATABASE_ID>
DB04807

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]1CO[C@H](SC[C@H]2O[C@@H](OC3=CC=C(C=C3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO11S/c19-9-5-27-17(15(24)11(9)20)30-6-10-12(21)13(22)14(23)16(29-10)28-8-3-1-7(2-4-8)18(25)26/h1-4,9-17,19-24H,5-6H2/t9-,10-,11+,12-,13+,14-,15-,16-,17-/m1/s1

> <INCHI_KEY>
HQYVHBCTLFPWRQ-ZMFOIVQCSA-N

> <FORMULA>
C17H23NO11S

> <MOLECULAR_WEIGHT>
449.43

> <EXACT_MASS>
449.099181273

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3075631561882813e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
41.54295807542383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6S)-2-(4-nitrophenoxy)-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-1.347598326999999

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.615521732743561

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.044815234108547

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5239061970915437

> <JCHEM_POLAR_SURFACE_AREA>
192.20999999999998

> <JCHEM_REFRACTIVITY>
99.27800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$