FRR
  Mrv0541 02241213392D          

 29 30  0  0  0  0            999 V2000
   -2.6947    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    2.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    2.5696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1632    2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -1.1429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5513   -1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -0.3179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8777    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -0.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -1.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    0.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    2.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -0.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -1.7268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -0.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    2.8616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  7  8  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  1  0  0  0
 11 26  1  6  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  6  0  0  0
 13 21  1  1  0  0  0
 13 15  1  0  0  0  0
 15 28  1  1  0  0  0
 15 22  1  6  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07788

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C)C\C=C\C(=O)[C@@]([H])(O)[C@@]([H])(O)C\C=C\C2=CC(OC)=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,15+,18-/m1/s1

> <INCHI_KEY>
InChIKey=NEQZWEXWOFPKOT-RCPUWQGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.211561903264325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
362.136553058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,8S,9S)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7-dione

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.571913623666666

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
362.3738

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.420991135190835

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.592829136281837

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2531687003337586

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
96.7688

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,8S,9S)-8,9,16-trihydroxy-14-methoxy-3-methyl-4,8,9,10-tetrahydro-3H-2-benzoxacyclotetradecine-1,7-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07788

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL-3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8H)-DIONE

$$$$