114917
  -OEChem-07282215363D

 33 36  0     0  0  0  0  0  0999 V2000
    2.4303    2.1506   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -2.7707   -0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.4228    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -0.3996   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    0.8859   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.5179    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    0.9592   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -0.0850    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651    0.6821   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -1.6117   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462    2.0367   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    0.4840    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -1.4253   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318    1.9312   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699    0.6409    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -1.7296    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    1.8499    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550   -0.5687    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406   -1.7544    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536   -0.2171    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114    1.8823   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    3.0265   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    2.8654   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564   -2.6986    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    2.7012    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407   -0.6065    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -2.7061    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494   -0.8518   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918    0.4875    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -0.8505    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178    2.4793   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832    1.6529   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178    2.4822    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16886

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AIGAZQPHXLWMOJ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$