Mrv1652304102105052D
12 11 0 0 0 0 999 V2000
-3.0493 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.1270 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
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
5 4 1 4 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340982
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CCCC=CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1,3H,2,4-6H2,(H,9,10)(H,11,12)
> <INCHI_KEY>
QWWZNXBOJLOHGI-UHFFFAOYSA-N
> <FORMULA>
C8H12O4
> <MOLECULAR_WEIGHT>
172.18
> <EXACT_MASS>
172.073558866
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
17.742526275831768
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
oct-3-enedioic acid
> <ALOGPS_LOGP>
1.01
> <JCHEM_LOGP>
1.0178700359999997
> <ALOGPS_LOGS>
-1.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.806499313192189
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0514895342106465
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
43.0576
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.04e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
oct-3-enedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$