46908929
  -OEChem-10051722353D

 54 57  0     1  0  0  0  0  0999 V2000
   -2.9258   -0.4383   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -0.5291    1.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    1.7173    1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    3.5785    0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341    2.4220   -0.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1230   -1.6531   -1.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -0.1265    0.4644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7543    1.3747    0.4873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0418    2.2017    0.5076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9862    1.7585   -0.6115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1853    0.2387   -0.5968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8653   -1.0053    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -2.0103    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -1.8480    2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944   -0.2457   -1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979   -0.9482   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -2.9862    1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -1.9205   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142   -2.9339    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560   -1.8864   -1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -0.8572   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    0.4871   -1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -1.2534   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    1.4351   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5469   -0.3055   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425    1.0386   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3753    2.0528    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1522    2.6424    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    1.6659   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307    2.1460    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    2.0814   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177   -0.0749    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -1.8720    3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449   -2.5821    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -0.0120   -2.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9931    0.2011   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332   -0.1749   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    1.2547    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -3.7725    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    3.6597   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6135    2.1167    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910   -3.6912    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212   -2.8792   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -1.6880   -2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6373   -1.9402   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    0.8134   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497   -2.2970   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    2.4792   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -0.6266    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796    2.8614   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    1.6025   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788    3.1400    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    3.3805    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871    1.8646    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 38  1  0  0  0  0
  4  9  1  0  0  0  0
  4 40  1  0  0  0  0
  5 10  1  0  0  0  0
  5 41  1  0  0  0  0
  6 15  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11824

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=CC=C(CC2=CC=C3CO[C@]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1

> <INCHI_KEY>
VWVKUNOPTJGDOB-BDHVOXNPSA-N

> <FORMULA>
C22H26O6

> <MOLECULAR_WEIGHT>
386.444

> <EXACT_MASS>
386.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.47609664932469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3'R,4'S,5'S,6'R)-6-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-3',4',5'-triol

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
2.470378755666667

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.13664720425471

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.00127276493647

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981583224532212

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
103.32879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3'R,4'S,5'S,6'R)-6-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-3',4',5'-triol

> <JCHEM_VEBER_RULE>
0

$$$$