Mrv1652304062013052D          

 23 25  0  0  0  0            999 V2000
    2.9440    1.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280    4.4952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    2.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280    1.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    4.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    3.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 15  2  0  0  0  0
 21  2  1  0  0  0  0
 21 10  1  0  0  0  0
 22  3  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096133

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=C2C(=O)C3(OC2=C(Cl)C(O)=C1)C(C)CC(=O)C=C3OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H15ClO6/c1-7-4-8(18)5-11(22-3)16(7)15(20)12-10(21-2)6-9(19)13(17)14(12)23-16/h5-7,19H,4H2,1-3H3

> <INCHI_KEY>
SYNGDIBHUPXIQA-UHFFFAOYSA-N

> <FORMULA>
C16H15ClO6

> <MOLECULAR_WEIGHT>
338.74

> <EXACT_MASS>
338.055715919

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.15096791023636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-6-hydroxy-2',4-dimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.0262434023333338

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.688685494632143

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.299241459222113

> <JCHEM_PKA_STRONGEST_BASIC>
-4.451043274150215

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
83.36359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-chloro-6-hydroxy-2',4-dimethoxy-6'-methylspiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096133

> <GENERIC_NAME>
6-Demethylgriseofulvin

$$$$