Mrv1652306172221352D
17 16 0 0 0 0 999 V2000
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 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 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 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 2.1434 0.0000 C 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
-0.4125 0.7145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.2375 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.8579 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.8250 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.1434 0.0000 O 0 5 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
2.0625 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 1 2 0 0 0 0
4 3 1 0 0 0 0
5 2 2 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 5 1 0 0 0 0
10 6 2 0 0 0 0
11 6 1 0 0 0 0
12 7 2 0 0 0 0
13 7 1 0 0 0 0
14 8 2 0 0 0 0
15 8 1 0 0 0 0
16 1 1 0 0 0 0
17 2 1 0 0 0 0
M CHG 3 9 -1 11 -1 13 -1
M END
> <DATABASE_ID>
MMDBc0054800
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(\C(\[H])=C(/CC([O-])=O)C([O-])=O)=C(\[O-])C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b4-1+,5-2-
> <INCHI_KEY>
HJIBROWPWNLWHX-IKENXXAYSA-K
> <FORMULA>
C8H5O7
> <MOLECULAR_WEIGHT>
213.123
> <EXACT_MASS>
213.005173241
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
17.22843288163706
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-2-[(2Z)-3-carboxy-3-oxidoprop-2-en-1-ylidene]butanedioate
> <JCHEM_LOGP>
-0.5124789500000002
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.6692760680707264
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9980031467961368
> <JCHEM_PKA_STRONGEST_BASIC>
-6.278108998582472
> <JCHEM_POLAR_SURFACE_AREA>
140.62
> <JCHEM_REFRACTIVITY>
79.74100000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(2Z)-3-carboxy-3-oxidoprop-2-en-1-ylidene]butanedioate
> <JCHEM_VEBER_RULE>
0
$$$$