Mrv1909 06162103232D          

 29 31  0  0  1  0            999 V2000
   -1.3219    2.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    0.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -1.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071   -0.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    2.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -0.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -0.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    1.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    1.6356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6071    2.0481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3216    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071    1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    0.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0361   -0.4268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1071    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505   -0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    0.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216   -0.8392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7505   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216   -0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -2.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -2.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
 10  1  1  6  0  0  0
 13  2  1  1  0  0  0
 14  3  1  6  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  6  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07905

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C1=C([H])\C(=O)[C@@H](O)[C@@H](O)C[C@H]2O[C@@H]2C2=C(C(O)=CC(OC)=C2)C(=O)O[C@@H](C)C1

> <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>
SSNQAUBBJYCSMY-KNTMUCJRSA-N

> <FORMULA>
C19H22O8

> <MOLECULAR_WEIGHT>
378.377

> <EXACT_MASS>
378.131467668

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009181192399904332

> <JCHEM_AVERAGE_POLARIZABILITY>
37.7512598608332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.6343301726666666

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.42593884570335

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.4747421564197

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2662629454876

> <JCHEM_POLAR_SURFACE_AREA>
125.82

> <JCHEM_REFRACTIVITY>
94.97550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07905

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hypothemycin

> <SYNONYMS>
Aigialomycin A

$$$$