446272
  -OEChem-10051720123D

 45 46  0     1  0  0  0  0  0999 V2000
   -0.4868   -1.2018   -1.0234 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    0.5212   -0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900    0.5769    1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    1.5046   -1.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -2.9269    0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466   -2.2956    0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.5378    0.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975   -2.0213   -1.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -0.8186    1.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472    2.3594    2.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    2.1384   -1.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846    0.3234   -0.7986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8423    0.1908   -1.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9901   -0.6771   -0.0795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6312    0.6696    0.7042 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0450   -1.7880   -0.0871 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3325   -1.3236    0.6010 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7860    0.0392    0.0761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8527   -0.6642   -0.7269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6262    1.0382    0.0968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5951   -0.6546    0.7832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1797    2.1009    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179    2.3712   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    1.1165   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -0.1869   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -0.5023    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922   -0.0013    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -2.1004   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069   -1.2920    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -0.0858   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697   -0.3217   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2388    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659   -1.4912    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995    2.8224    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    2.2670    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    2.8465   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    3.0625   -0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    1.4302   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -3.1972    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -3.1498    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -0.1282    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821   -2.3318   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044   -0.2476    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    1.7521    2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571    1.7222   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 16  1  0  0  0  0
  5 39  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 22  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03263

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(S[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1

> <INCHI_KEY>
VDQIIPZYLPYPNM-QRZGKKJRSA-N

> <FORMULA>
C12H22O10S

> <MOLECULAR_WEIGHT>
358.362

> <EXACT_MASS>
358.093367614

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.756526504038631e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
33.3396871886947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-4.392244044666667

> <ALOGPS_LOGS>
0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.411481826055981

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.289908390653187

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9606253068911377

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
74.68749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$