BRZ
  Mrv0541 02231216022D          

 24 26  0  0  0  0            999 V2000
   -0.4027   -0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -1.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -1.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109   -1.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -0.4635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8109    0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461   -1.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    1.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -0.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -1.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609   -0.9837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  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
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  1  0  0  0
 12 24  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02205

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC2=C(O1)C=C1OC(=O)C(=CC1=C2)C(C)(C)C=C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1

> <INCHI_KEY>
InChIKey=JCDLLLXYAICSQV-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.050399055434234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
314.151809192

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-7-(2-hydroxypropan-2-yl)-3-(2-methylbut-3-en-2-yl)-2H,6H,7H-furo[3,2-g]chromen-2-one

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.300159656333334

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
314.3756

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.296805394678913

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106377320367444

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
88.96780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S)-7-(2-hydroxypropan-2-yl)-3-(2-methylbut-3-en-2-yl)-6H,7H-furo[3,2-g]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02205

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(1,1-Dimethylallyl)-2-(1-Hydroxy-1-Methylethyl)-2,3-Dihydro-7h-Furo[3,2-G]Chromen-7-One

$$$$