Byakangelicin 
  Mrv2104 06072104202D          
 
 24 26  0  0  1  0            999 V2000
   17.1141   -9.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3585   -9.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0795   -8.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7831   -9.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6445   -9.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3550  -10.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3654   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7935   -8.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4971   -9.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6479   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8576   -9.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0656  -10.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3309   -7.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5040   -8.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2077   -9.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8645   -8.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3758   -8.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0621  -11.7581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0864   -6.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7762  -12.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3481  -12.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7726  -12.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4902  -11.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6115  -12.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  6  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
  7 10  2  0  0  0  0
  9 14  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000258

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C2C=COC2=C(OC[C@@H](O)C(C)(C)O)C2=C1C=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1

> <INCHI_KEY>
PKRPFNXROFUNDE-LLVKDONJSA-N

> <FORMULA>
C17H18O7

> <MOLECULAR_WEIGHT>
334.324

> <EXACT_MASS>
334.10525292

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.445349595812855e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
33.445321916311045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.0038552236666662

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.118688119827624

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.19627057849008

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8653153180616417

> <JCHEM_POLAR_SURFACE_AREA>
98.36

> <JCHEM_REFRACTIVITY>
84.6279

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
byakangelicin

> <JCHEM_VEBER_RULE>
0

$$$$