Mrv0541 02241205412D          

 23 26  0  0  0  0            999 V2000
    1.0620    3.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    2.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773    1.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    1.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    1.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771   -0.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -0.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815    1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    2.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737    1.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    0.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    0.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3074

> <DATABASE_NAME>
t3db

> <SMILES>
CC1CC(O)C2(O)C3(COC3=O)C(C)(O)C3CC12C(O)C(=O)O3

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3

> <INCHI_KEY>
GEVWHIDSUOMVRI-UHFFFAOYSA-N

> <FORMULA>
C15H20O8

> <MOLECULAR_WEIGHT>
328.3145

> <EXACT_MASS>
328.115817616

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.213527834559986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4',5',7',11'-tetrahydroxy-2',7'-dimethyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-4,10'-dione

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-2.057976409

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.726228295196805

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.01498940895532

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2698134866479807

> <JCHEM_POLAR_SURFACE_AREA>
133.51999999999998

> <JCHEM_REFRACTIVITY>
71.9123

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4',5',7',11'-tetrahydroxy-2',7'-dimethyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-4,10'-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3074

> <NAME>
Anisatin

> <CAS>
5230-87-5

> <SYNONYMS>
(-)-anisatin

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Plant Toxin; Natural Compound

$$$$