Betagarin
  Mrv2104 06072104222D          

 24 27  0  0  1  0            999 V2000
    4.7168    0.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -0.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697    0.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072   -1.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964   -0.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    0.3593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4643   -0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168   -0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503   -0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932    0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740    1.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6061    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029    1.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503   -2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6125   -0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  6  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
  4 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000375

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=CC=C1[C@@H]1CC(=O)C2=C(OC)C3=C(OCO3)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3/t13-/m0/s1

> <INCHI_KEY>
IHPVFYLOGNNZLA-ZDUSSCGKSA-N

> <FORMULA>
C18H16O6

> <MOLECULAR_WEIGHT>
328.32

> <EXACT_MASS>
328.094688235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.77230841478579e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
33.626014108035925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11S)-2-methoxy-11-(2-methoxyphenyl)-4,6,10-trioxatricyclo[7.4.0.0^{3,7}]trideca-1,3(7),8-trien-13-one

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.403694951666666

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.009771231210175

> <JCHEM_PKA_STRONGEST_BASIC>
-4.276820265951191

> <JCHEM_POLAR_SURFACE_AREA>
63.22

> <JCHEM_REFRACTIVITY>
84.0404

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S)-2-methoxy-11-(2-methoxyphenyl)-4,6,10-trioxatricyclo[7.4.0.0^{3,7}]trideca-1,3(7),8-trien-13-one

> <JCHEM_VEBER_RULE>
0

$$$$