Mrv0541 02241222062D          

 13 12  0  0  0  0            999 V2000
    6.9000  -11.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653  -11.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611  -12.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1744  -12.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702  -13.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835  -13.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529  -13.8912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479  -12.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438  -13.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1844  -10.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349  -12.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487  -14.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  3  4  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  5  6  1  0  0  0  0
  9 12  1  0  0  0  0
  1  2  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00122

> <DATABASE_NAME>
YMDB

> <SMILES>
COC(=O)C\C(=C/C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+

> <INCHI_KEY>
MRNZYUAGJLJQAM-DUXPYHPUSA-N

> <FORMULA>
C7H8O6

> <MOLECULAR_WEIGHT>
188.1348

> <EXACT_MASS>
188.032087988

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.281429782713438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.37514288599999995

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.287981772126951

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.510544972618217

> <JCHEM_PKA_STRONGEST_BASIC>
-7.079866006552921

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
39.9996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00122

> <GENERIC_NAME>
(2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid

> <SYNONYMS>
(2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid; (E)-2-(Methoxycarbonylmethyl)butenedioate

$$$$