Mrv2104 02172316062D          

 18 18  0  0  0  0            999 V2000
    1.2276   -0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -1.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -0.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -1.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302    0.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -0.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4881   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025   -0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 14 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002608

> <DATABASE_NAME>
phytohub

> <SMILES>
CC[C@@H](C)COC(=O)CCC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C14H20O4/c1-3-10(2)9-18-14(17)7-5-11-4-6-12(15)13(16)8-11/h4,6,8,10,15-16H,3,5,7,9H2,1-2H3/t10-/s2

> <INCHI_KEY>
AYXIHADKMJKTLQ-UEQNJFAPNA-N

> <FORMULA>
C14H20O4

> <MOLECULAR_WEIGHT>
252.31

> <EXACT_MASS>
252.136159124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005123210937037022

> <JCHEM_AVERAGE_POLARIZABILITY>
28.05792499319458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-methylbutyl 3-(3,4-dihydroxyphenyl)propanoate

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.2831980239999994

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.738512877163584

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.28852374334475

> <JCHEM_PKA_STRONGEST_BASIC>
-6.28908666044067

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
69.0427

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-methylbutyl 3-(3,4-dihydroxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$