Mrv1652309042000202D
14 13 0 0 0 0 999 V2000
10009.830310008.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10009.114810008.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10008.400710008.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10007.686010008.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10006.970910008.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10006.256210008.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10005.541510008.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10006.256210009.7744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10008.400710007.7121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10010.546010008.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10011.259510008.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10011.975010008.9496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10011.259510007.7121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10009.830310007.7121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 10 1 0 0 0 0
1 14 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 9 2 0 0 0 0
4 5 2 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
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047925
> <DATABASE_NAME>
MIME
> <SMILES>
OC(=O)CC(=O)CC(=O)\C=C\C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+
> <INCHI_KEY>
GACSIVHAIFQKTC-OWOJBTEDSA-N
> <FORMULA>
C8H8O6
> <MOLECULAR_WEIGHT>
200.1455
> <EXACT_MASS>
200.032087988
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
17.284079207301815
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E)-4,6-dioxooct-2-enedioic acid
> <ALOGPS_LOGP>
-0.19
> <JCHEM_LOGP>
0.4027936060000003
> <ALOGPS_LOGS>
-2.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.8947874187334905
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0462803866743133
> <JCHEM_PKA_STRONGEST_BASIC>
-7.057634181873521
> <JCHEM_POLAR_SURFACE_AREA>
108.74000000000001
> <JCHEM_REFRACTIVITY>
44.3974
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.65e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-fumarylacetoacetic acid
> <JCHEM_VEBER_RULE>
0
$$$$