Mrv1652305221921142D
12 11 0 0 0 0 999 V2000
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
1.2375 0.7145 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
2.0625 0.7145 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
2.4750 1.4289 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
3.3000 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 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 0 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
2 1 2 0 0 0 0
3 1 1 0 0 0 0
2 4 1 4 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 2 0 0 0 0
10 7 1 0 0 0 0
11 8 2 0 0 0 0
12 8 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340981
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CCC=CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-2H,3-6H2,(H,9,10)(H,11,12)
> <INCHI_KEY>
LQVYKEXVMZXOAH-UHFFFAOYSA-N
> <FORMULA>
C8H12O4
> <MOLECULAR_WEIGHT>
172.1785
> <EXACT_MASS>
172.073558872
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
17.58951707809632
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
oct-4-enedioic acid
> <ALOGPS_LOGP>
0.96
> <JCHEM_LOGP>
1.0178700359999997
> <ALOGPS_LOGS>
-1.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.830491640247016
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.077430055226847
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
43.0576
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.16e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-octenedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$