400
  Mrv0541 02231214392D          

 24 26  0  0  1  0            999 V2000
    5.4278    1.1433    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782   -0.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -0.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -3.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    1.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    2.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -0.8542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0348   -1.2667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0348   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819   -0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  8  2  1  6  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00400

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1

> <INCHI_KEY>
DDUHZTYCFQRHIY-RBHXEPJQSA-N

> <FORMULA>
C17H17ClO6

> <MOLECULAR_WEIGHT>
352.766

> <EXACT_MASS>
352.071365983

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.3590919065817015e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
34.24576060363828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.172137458333333

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.621148870229387

> <JCHEM_PKA_STRONGEST_BASIC>
-4.322861287850263

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
87.8459

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00400

> <SECONDARY_ACCESSION_NUMBERS>
APRD01004

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Griseofulvin

> <SYNONYMS>
(+)-griseofulvin; Amudane; Griseofulvin; Griseofulvin, microcrystalline; Griseofulvin, ultramicrosize; Griseofulvina; Griséofulvine; Griseofulvinum

> <PRODUCTS>
Fulvicin Pg Tab 330mg; Fulvicin U/f Tab 250mg; Fulvicin Uf Tab 500mg; Grifulvin V; Gris-PEG; Griseofulviin (microsize); Griseofulvin; Griseofulvin MICROSIZE; Griseofulvin Microsize; Griseofulvin Oral Suspension; Grisofulvin; Grisovin Fp Tab 125mg; Grisovin Fp Tab 250mg; Grisovin Fp Tab 500mg; Grisovin-FP 125mg Tab; Grisovin-FP 250mg Tab; Ultramicrosize Griseofulvin

> <INTERNATIONAL_BRANDS>
Crivicin; Curling factor; Fulcin; Fulvicin; Grifulvin; Grisactin; Grison-250; Grisovin; Lamoryl; Likuden; Poncyl; S-Fulvin; Spirofulvin; Sporostatin

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