
  Mrv0541 02241203492D          

 16 16  0  0  1  0            999 V2000
    4.9208   -7.5597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9208   -6.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -7.9832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6730   -8.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -7.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948   -8.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3839   -7.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -6.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948   -5.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0985   -8.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3839   -6.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -5.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -5.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0985   -8.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7269   -7.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000828

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1

> <INCHI_KEY>
WTFXTQVDAKGDEY-HTQZYQBOSA-N

> <FORMULA>
C10H10O6

> <MOLECULAR_WEIGHT>
226.1828

> <EXACT_MASS>
226.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.48777925626186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-3-[(1-carboxyeth-1-en-1-yl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.12549059733333331

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.206666263255496

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3942809060486985

> <JCHEM_PKA_STRONGEST_BASIC>
-3.356475185932375

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
54.310100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chorismic acid

> <JCHEM_VEBER_RULE>
0

$$$$
