5243
  -OEChem-10051722073D

 44 46  0     0  0  0  0  0  0999 V2000
    5.3880   -2.2366   -0.4872 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4046   -2.1587   -0.5429 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -0.6820    0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -2.4457    0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039   -2.4677   -0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4438   -3.3841   -0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8028   -3.1244    0.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -2.3034   -1.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591   -0.9200   -0.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004   -2.3274   -1.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387    2.5002   -1.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101    1.3346    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    0.8014    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    0.2990    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    2.6553    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729    0.1834    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    0.4416    1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    0.9210   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -0.7052   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    3.8160    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -0.3150    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387   -0.4931    1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    0.4224   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -1.6399   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -0.1957    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546   -1.5339    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706    4.9856    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265    3.6583   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    4.9138   -1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    1.6159    1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    0.0803    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    1.2498    2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    1.3833   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -0.8066   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    3.8561    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898   -0.7939    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -0.4051    2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    0.5176   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677   -2.4472   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    5.9510    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306    3.5479   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    5.8123   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351   -1.7494   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0357   -4.2806   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  1  0  0  0  0
 17 32  1  0  0  0  0
 18 23  2  0  0  0  0
 18 33  1  0  0  0  0
 19 24  2  0  0  0  0
 19 34  1  0  0  0  0
 20 27  1  0  0  0  0
 20 35  1  0  0  0  0
 21 25  2  0  0  0  0
 21 36  1  0  0  0  0
 22 26  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 27 29  2  0  0  0  0
 27 40  1  0  0  0  0
 28 29  1  0  0  0  0
 28 41  1  0  0  0  0
 29 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09268

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)

> <INCHI_KEY>
UJIDKYTZIQTXPM-UHFFFAOYSA-N

> <FORMULA>
C18H15NO8S2

> <MOLECULAR_WEIGHT>
437.44

> <EXACT_MASS>
437.023908795

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
40.30466410704243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(pyridin-2-yl)[4-(sulfooxy)phenyl]methyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-1.515115242901933

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.851236177654985

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.489460219152467

> <JCHEM_PKA_STRONGEST_BASIC>
4.0801628845277

> <JCHEM_POLAR_SURFACE_AREA>
140.08999999999997

> <JCHEM_REFRACTIVITY>
101.8294

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{pyridin-2-yl[4-(sulfooxy)phenyl]methyl}phenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$