444389
  -OEChem-10051720253D

 33 33  0     1  0  0  0  0  0999 V2000
   -4.0737   -0.9758    0.3433 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305   -0.8416    0.3839 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   -0.4673   -1.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936    1.9380    1.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    2.7619    0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    0.4552   -2.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919   -0.3568    0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -0.9232    1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -2.1983   -0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4237   -0.7106   -0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -1.9309    1.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903   -1.5549   -0.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892    0.2840    0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    0.3633   -0.1076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302    0.2110    0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9946    1.5594    0.3364 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5330    1.4480    0.2964 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0100    0.7869   -1.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0718   -0.3528   -1.3062 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5099    0.5045   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -0.4796    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    2.3606   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    0.8766    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    1.4474   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -1.3577   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838    1.4313   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    0.0047   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    1.2913    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    1.2491    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384    3.1443    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    1.3705   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -0.9825    2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058   -1.6458    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 19  1  0  0  0  0
  6 31  1  0  0  0  0
  7 20  1  0  0  0  0
  8 32  1  0  0  0  0
 11 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03959

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)O[C@]([H])(COS(O)(=O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])NS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1

> <INCHI_KEY>
DQTRACMFIGDHSN-UKFBFLRUSA-N

> <FORMULA>
C6H13NO11S2

> <MOLECULAR_WEIGHT>
339.298

> <EXACT_MASS>
338.993001643

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0156099665248637

> <JCHEM_AVERAGE_POLARIZABILITY>
27.2129498952942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R,6S)-3,4,6-trihydroxy-5-(sulfoamino)oxan-2-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
-2.64

> <JCHEM_LOGP>
-7.046651334084407

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.452496468215615

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3246304933736384

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5328352322645977

> <JCHEM_POLAR_SURFACE_AREA>
199.91999999999996

> <JCHEM_REFRACTIVITY>
57.85680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$