Mrv1652305271900092D          

 14 13  0  0  0  0            999 V2000
    1.8711   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01406

> <DATABASE_NAME>
YMDB

> <SMILES>
CCOC(=O)C(O)C(O)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O6/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,9-10H,3-4H2,1-2H3

> <INCHI_KEY>
YSAVZVORKRDODB-UHFFFAOYSA-N

> <FORMULA>
C8H14O6

> <MOLECULAR_WEIGHT>
206.1932

> <EXACT_MASS>
206.07903818

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.82590493124443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-diethyl 2,3-dihydroxybutanedioate

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.8233958673333333

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.61208687388243

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.187076252689968

> <JCHEM_PKA_STRONGEST_BASIC>
-4.334902326969982

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
45.2488

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl tartrate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01406

> <GENERIC_NAME>
diethyl tartrate

> <SYNONYMS>
(+)-Diethyl L-tartrate; Butanedioic acid, 2,3-dihydroxy-, diethyl ester; Diethyl (+)-tartrate; Diethyl (2R,3R)-(+)-tartrate; Diethyl (2R,3R)-tartrate; Diethyl (R,R)(+)tartrate; Diethyl 1,2-dihydroxy-1, 2-ethanedicarboxylate; Diethyl 1,2-dihydroxy-1,2-ethanedicarboxylate; Diethyl 2,3-dihydroxysuccinate; Diethyl L-tartrate; diethyl tartarate; Ethyl (+)-tartrate; Ethyl tartarate; Ethyl tartrate; L-(+)-(Diethyl tartrate); L-(+)-Tartaric acid diethyl ester; Tartaric acid, diethyl ester; Tartaric acid, diethyl ester, (R,R)-; tartrates

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