Mrv2104 03082309112D          

 20 22  0  0  0  0            999 V2000
    4.5991   -0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241   -0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537   -2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8239    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -2.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537   -1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    0.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -2.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -1.3841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7484   -2.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
  4 15  1  0  0  0  0
 12  4  1  0  0  0  0
 12 16  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 17 10  1  0  0  0  0
 11 18  1  0  0  0  0
 18 20  1  0  0  0  0
 17  1  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002513

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1C[C@@H](C2=C1C=C(O)C(O)=C2)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C16H16O4/c1-8-4-11(9-2-3-13(17)14(18)5-9)12-7-16(20)15(19)6-10(8)12/h2-3,5-8,11,17-20H,4H2,1H3/t8?,11-/s2

> <INCHI_KEY>
MZUDWHMQONDZTO-JUMNBNQXNA-N

> <FORMULA>
C16H16O4

> <MOLECULAR_WEIGHT>
272.3

> <EXACT_MASS>
272.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.009955958713691142

> <JCHEM_AVERAGE_POLARIZABILITY>
28.44146119139129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-1-(3,4-dihydroxyphenyl)-3-methyl-2,3-dihydro-1H-indene-5,6-diol

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.4745122356666664

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.767285433346345

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.146848750852715

> <JCHEM_PKA_STRONGEST_BASIC>
-6.259063655824907

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
76.05499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-(3,4-dihydroxyphenyl)-3-methyl-2,3-dihydro-1H-indene-5,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$