(-)-Variabilin
  Mrv2104 06072104322D          

 23 26  0  0  1  0            999 V2000
    5.1758   -0.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332    1.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4698    0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6513   -2.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    1.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598    0.2758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0497   -0.0859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3184   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815    0.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232    1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416   -0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3963   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5957   -0.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2205   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4473   -2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    1.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -0.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  6  3  1  1  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  1  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  2  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001712

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12OC3=C(C=CC(OC)=C3)[C@@]1(O)COC1=C2C=CC(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m1/s1

> <INCHI_KEY>
VVPGAJNPGZZNBM-SJORKVTESA-N

> <FORMULA>
C17H16O5

> <MOLECULAR_WEIGHT>
300.31

> <EXACT_MASS>
300.099773615

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.184321823580641e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
31.243117898899932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,10R)-5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaen-10-ol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
1.9999370703333335

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.036948329184675

> <JCHEM_PKA_STRONGEST_BASIC>
-4.094838800814623

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
78.63130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10R)-5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaen-10-ol

> <JCHEM_VEBER_RULE>
0

$$$$