66645351
  -OEChem-09011814243D

 51 52  0     0  0  0  0  0  0999 V2000
   -8.6762    0.4184   -0.6414 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688    2.1929    0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7260    0.4376    0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816    0.4441   -1.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9248    1.2311    1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816   -2.4621    0.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858   -1.3875   -1.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0549    1.1438   -0.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0698    1.2531   -1.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9956   -0.9669   -0.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   -0.9400    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092    0.8746    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982    0.4075    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416   -0.0059    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520   -1.8207    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.0142    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630   -1.3536    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -1.4328    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   -0.2869    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    0.0083   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -0.6586    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -1.2602    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329    0.4262   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -0.4559   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    0.3808    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231   -0.6738   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    0.8211    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134   -0.1694    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6238    0.7984    1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5575    3.0257   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3209    0.0249   -2.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    1.0635   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532   -2.8739    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9615   -2.0451    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351   -2.5067    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.1978    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    0.6948    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0895   -0.3073   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    0.4106    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.0526   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618    0.3604    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    0.4425    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7457    1.0994    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468    4.0399   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971    2.7329   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337    3.0750    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8541    1.4655    2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0150   -1.0261   -2.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.6888   -3.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2642    0.1022   -3.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7551    1.2241   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  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
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  0  0  0  0
  5 27  1  0  0  0  0
  5 47  1  0  0  0  0
  6 22  2  0  0  0  0
  7 26  2  0  0  0  0
  8 51  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 26  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 40  1  0  0  0  0
 25 29  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14635

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC=C(OS(O)(=O)=O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h3-12,24H,13H2,1-2H3,(H,25,26,27)/b7-3+,8-4+

> <INCHI_KEY>
NEJVQQBBTRFOHB-FCXRPNKRSA-N

> <FORMULA>
C21H20O9S

> <MOLECULAR_WEIGHT>
448.44

> <EXACT_MASS>
448.082803398

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.535765632116615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
3.649211204666666

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.276596761455515

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.200076324399043

> <JCHEM_PKA_STRONGEST_BASIC>
-4.394795420965676

> <JCHEM_POLAR_SURFACE_AREA>
136.42999999999998

> <JCHEM_REFRACTIVITY>
113.80239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$