5288504
  -OEChem-10051719533D

 47 48  0     1  0  0  0  0  0999 V2000
    5.5756   -0.8526   -0.7772 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539    1.9965   -1.0734 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    1.9800    1.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    0.7521   -0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   -1.1960   -0.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    2.6148   -0.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162   -1.4842    0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    1.3698   -0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    3.6911    2.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9427   -1.0733   -0.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547   -0.0646    0.3577 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4111   -0.7653   -1.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -2.2084   -0.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558    1.5324   -2.4016 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3144    3.4388   -0.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7226    1.4493   -0.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829   -4.7897    0.4410 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2756   -3.8973    1.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -0.0752   -1.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165    0.6579    0.3949 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6997    0.1685   -0.6735 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1325    0.2549   -0.1501 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1416    2.0182    0.9625 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4372    1.6502    0.3971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5010   -0.1408    0.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2787    2.4378    2.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549    0.0400   -0.2765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8878   -0.9317    0.2968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2792   -2.2693    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538   -2.4563    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196   -3.8476    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -0.0664    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    0.7351   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -0.4847    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    2.7994    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265    1.6761    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844    0.1296    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677    1.7190    2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732    2.5353    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149   -0.1362   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    0.6341   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300   -0.5302    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -1.7152   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    3.3464   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634   -3.0794    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    3.9377    3.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6149   -1.6588   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6 24  1  0  0  0  0
  6 44  1  0  0  0  0
  7 25  1  0  0  0  0
  7 30  1  0  0  0  0
  8 27  1  0  0  0  0
  9 26  1  0  0  0  0
  9 46  1  0  0  0  0
 10 28  1  0  0  0  0
 10 47  1  0  0  0  0
 17 31  1  0  0  0  0
 18 31  2  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 23 26  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 27  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
 28 29  1  0  0  0  0
 28 42  1  0  0  0  0
 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  3  11  -1  14  -1  17  -1
M  END
> <DATABASE_ID>
DB02353

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GSYQGRODWXMUOO-GYBHJADLSA-K/SDF?record_type=3d

> <SMILES>
[H][C@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])OC(=C[C@]([H])(O)[C@@]2([H])OS([O-])(=O)=O)C([O-])=O)[C@]([H])(O)[C@@]1([H])NS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1

> <INCHI_KEY>
GSYQGRODWXMUOO-GYBHJADLSA-K

> <FORMULA>
C12H16NO16S2

> <MOLECULAR_WEIGHT>
494.383

> <EXACT_MASS>
493.991049849

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.0156769808585295

> <JCHEM_AVERAGE_POLARIZABILITY>
40.31835591309641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-2-{[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy}-4-hydroxy-3-(sulfonatooxy)-3,4-dihydro-2H-pyran-6-carboxylate

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-7.548739040697495

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.3437856916701119

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.131090546053532

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813189426971407

> <JCHEM_POLAR_SURFACE_AREA>
284.40000000000003

> <JCHEM_REFRACTIVITY>
99.09219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$