Mrv2104 06072104292D          

 15 15  0  0  0  0            999 V2000
   13.2291   -9.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4043   -9.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9918   -9.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4043   -8.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9918   -7.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1669   -7.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7544   -8.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1669   -9.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9296   -8.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -9.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921   -9.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9296   -9.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171  -10.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7544   -9.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2291   -8.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001153

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(CC(=O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)

> <INCHI_KEY>
YGQHQTMRZPHIBB-UHFFFAOYSA-N

> <FORMULA>
C10H10O5

> <MOLECULAR_WEIGHT>
210.185

> <EXACT_MASS>
210.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0010960035758953

> <JCHEM_AVERAGE_POLARIZABILITY>
19.52722595504408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.4389771856666662

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.93898080199728

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7287034070532514

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892288896643812

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
51.15570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanilpyruvic acid

> <JCHEM_VEBER_RULE>
0

$$$$