HMY
  Mrv0541 02241213432D          

 32 34  0  0  0  0            999 V2000
    1.4683   -1.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -1.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260   -1.9072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6260   -2.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -1.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -1.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    0.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    1.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9462    1.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    1.6167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6260    1.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    1.6167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7883    2.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    1.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7204    1.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    0.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -2.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    1.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    2.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    2.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    1.6863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 28  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 31  1  6  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 32  1  6  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07905

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@]([H])(O)[C@]([H])(O)C(=O)\C=C/C[C@]([H])(C)OC(=O)C3=C(O)C=C(OC)C=C3[C@@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1

> <INCHI_KEY>
InChIKey=SSNQAUBBJYCSMY-KNTMUCJRSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.571569498935574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
378.13146768

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4R,6S,7S,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.0^{2,4}]nonadeca-1(19),9,15,17-tetraene-8,14-dione

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.6343301726666666

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MASS>
378.3732

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.425224435229335

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.474741354591869

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2662629454875995

> <JCHEM_POLAR_SURFACE_AREA>
125.82000000000002

> <JCHEM_REFRACTIVITY>
94.97549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,6S,7S,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.0^{2,4}]nonadeca-1(19),9,15,17-tetraene-8,14-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07905

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione

$$$$