Mrv1652304292223542D
15 14 0 0 0 0 999 V2000
3.3000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
4 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0048260
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(=O)C(\CC(O)=O)=C/C=C(\O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/b5-1-,6-2-
> <INCHI_KEY>
NLXIEJRQAIHYPN-IOBHVTPZSA-N
> <FORMULA>
C8H8O6
> <MOLECULAR_WEIGHT>
200.146
> <EXACT_MASS>
200.032087978
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
17.36387263898922
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z,4Z)-5-formyl-2-hydroxyhepta-2,4-dienedioic acid
> <ALOGPS_LOGP>
0.02
> <JCHEM_LOGP>
-0.6710952023333334
> <ALOGPS_LOGS>
-2.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.027284694795907
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1952610648560267
> <JCHEM_PKA_STRONGEST_BASIC>
-5.764754952448356
> <JCHEM_POLAR_SURFACE_AREA>
111.9
> <JCHEM_REFRACTIVITY>
46.591100000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.11e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4Z)-5-formyl-2-hydroxyhepta-2,4-dienedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$