Mrv1909 12101918392D          

 22 25  0  0  0  0            999 V2000
    0.9398   -1.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681   -0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956   -1.1361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7603   -1.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    1.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -0.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607   -0.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    1.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966    0.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  7 18  2  0  0  0  0
  6 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
  4 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DB15579

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1COC2=C1C(=O)C(=O)C1=C2C=CC2=C1CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1

> <INCHI_KEY>
GVKKJJOMQCNPGB-JTQLQIEISA-N

> <FORMULA>
C19H20O3

> <MOLECULAR_WEIGHT>
296.366

> <EXACT_MASS>
296.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.259359879838804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-1,6,6-trimethyl-1H,2H,6H,7H,8H,9H,10H,11H-phenanthro[1,2-b]furan-10,11-dione

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.8918905059999997

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.86023128899661

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
86.41149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxigenin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15579

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cryptotanshinone

> <SYNONYMS>
Cryptotanshinon; Cryptotanshinone; Tanshinone C

$$$$