BVL
  Mrv0541 02241213282D          

 25 26  0  0  0  0            999 V2000
   -3.2984   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -2.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    1.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274   -2.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -1.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029   -1.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  4  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  2  1  0  0  0  0
 12 20  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 13  1  0  0  0  0
 16 19  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07500

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(O)=C(C=C1CC=C(C)C)C(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+

> <INCHI_KEY>
ZUGCRBMNFSAUOC-YRNVUSSQSA-N

> <FORMULA>
C21H22O4

> <MOLECULAR_WEIGHT>
338.397

> <EXACT_MASS>
338.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4697905381298773

> <JCHEM_AVERAGE_POLARIZABILITY>
37.26089119802725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
5.504090399333334

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.040211815297623

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.068483039780771

> <JCHEM_PKA_STRONGEST_BASIC>
-4.858005623500163

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
101.54480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07500

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

$$$$