160254
  -OEChem-12101913393D

 42 45  0     1  0  0  0  0  0999 V2000
    2.6225    2.2197    0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923   -2.7324   -0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -2.4111    0.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037    0.5847   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3227   -0.8322   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    0.6334   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -0.5396   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -1.9000    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -1.9045    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -0.4135   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695    1.5295   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617    1.0305    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    0.8570    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    1.8860    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    0.9725    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -0.0616    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.4105    0.2673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2408    1.9978    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -1.6026   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279    1.9107   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -1.4260    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256   -0.2087   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -1.0423   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4025   -0.8991   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347   -2.8850    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -1.7308    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -2.3539   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -2.5470    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838    2.5852   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4559    1.4133   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254    1.3167   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    0.4322    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4538    0.9432    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148    2.0768    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    2.8057    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    0.2593    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    2.9935    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    2.5245    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    2.2001   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755   -0.1279   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981    0.2901   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796   -1.2707   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15579

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$