RDI
  Mrv0541 02231217102D          

 31 33  0  0  0  0            999 V2000
    0.7373    0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0106    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -0.2832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9357   -0.2400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4863   -0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130   -1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -0.0237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7343    0.6681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9104    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610    1.3167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8355    2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    1.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -0.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    1.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328    0.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.0183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -0.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582    0.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    1.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -0.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -0.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040   -0.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037    1.2512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    1.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  1  0  0  0
  3  4  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  1  0  0  0
  6 27  1  6  0  0  0
  7  8  1  0  0  0  0
  7 28  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 29  1  6  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 30  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03758

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCCCC(=O)C[C@@]3([H])[C@]([H])(Cl)C(=O)CC(=O)[C@@]3([H])C(=O)O[C@]([H])(C)C[C@@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C18H23ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h9,11,14-17H,2-8H2,1H3/t9-,11-,14-,15-,16+,17+/m1/s1

> <INCHI_KEY>
InChIKey=AECPBJMOGBFQDN-YMYQVXQQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.746326577532194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
370.118316175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23ClO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R,6R,8R,15R,16S)-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.0^{6,8}]nonadecane-2,13,17,19-tetrone

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.4976437669999987

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
370.825

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.619919534727781

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8012502415396145

> <JCHEM_PKA_STRONGEST_BASIC>
-4.202362621608516

> <JCHEM_POLAR_SURFACE_AREA>
90.04

> <JCHEM_REFRACTIVITY>
88.6301

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,6R,8R,15R,16S)-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.0^{6,8}]nonadecane-2,13,17,19-tetrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03758

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Radicicol

$$$$