Mrv2104 03172208542D          

 15 16  0  0  0  0            999 V2000
   -2.7399   -1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254    0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108    0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -0.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181    0.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002394

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC2=C(OC(C)(CCO)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C13H18O2/c1-10-3-4-12-11(9-10)5-6-13(2,15-12)7-8-14/h3-4,9,14H,5-8H2,1-2H3

> <INCHI_KEY>
XYPZIMJRPNTDRA-UHFFFAOYNA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.285

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.297412844529807e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
23.848451075153946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,6-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl)ethan-1-ol

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.5236545763333327

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.880512896536219

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4136636590550573

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
60.9391

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,6-dimethyl-3,4-dihydro-1-benzopyran-2-yl)ethanol

> <JCHEM_VEBER_RULE>
1

$$$$