Mrv1533005141521452D
20 19 0 0 0 0 999 V2000
7.9480 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2336 5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9480 6.2388 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
8.6625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3770 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0914 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8059 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5204 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2349 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9493 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6638 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3783 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0927 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8072 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5217 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2362 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9506 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6651 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3796 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6651 4.1763 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 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
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
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
M CHG 2 3 -1 20 -1
M END
> <DATABASE_ID>
FDB030903
> <DATABASE_NAME>
foodb
> <SMILES>
[O-]C(=O)CCCCCCCCCCCCCCC([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)/p-2
> <INCHI_KEY>
QQHJDPROMQRDLA-UHFFFAOYSA-L
> <FORMULA>
C16H28O4
> <MOLECULAR_WEIGHT>
284.397
> <EXACT_MASS>
284.199856541
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
34.457098513779286
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
hexadecanedioate
> <ALOGPS_LOGP>
5.48
> <JCHEM_LOGP>
4.9363410126666665
> <ALOGPS_LOGS>
-5.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.253049650892543
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.650989659564581
> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999
> <JCHEM_REFRACTIVITY>
100.4232
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.08e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
hexadecanedioate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030903
> <GENERIC_NAME>
hexadecanedioate
$$$$