Mrv1909 07282219362D          

 21 24  0  0  0  0            999 V2000
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   -2.4153   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011   -1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732   -1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456    1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456    0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303   -0.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    2.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    1.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993   -2.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  2  3  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
  5  6  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 14 15  1  0  0  0  0
  8 10  1  0  0  0  0
 11 18  2  0  0  0  0
  9  5  1  0  0  0  0
 12 19  2  0  0  0  0
  9 10  2  0  0  0  0
  3 20  1  0  0  0  0
  5  4  2  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16886

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=COC2=C1C(=O)C(=O)C1=C2C=CC2=C(C)C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3

> <INCHI_KEY>
AIGAZQPHXLWMOJ-UHFFFAOYSA-N

> <FORMULA>
C18H12O3

> <MOLECULAR_WEIGHT>
276.291

> <EXACT_MASS>
276.078644246

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1015070247373659e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.696064487027616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6-dimethyl-10H,11H-phenanthro[1,2-b]furan-10,11-dione

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.9952722539999996

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9580119974750465

> <JCHEM_POLAR_SURFACE_AREA>
47.28

> <JCHEM_REFRACTIVITY>
80.07449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tanshinone I

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16886

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tanshinone I

> <SYNONYMS>
Tanshinon I; Tanshinone A

$$$$