Mrv1652308141918252D
22 21 0 0 0 0 999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4290 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0014 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7159 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4304 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1449 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8593 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5739 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2883 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0028 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7173 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1462 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4318 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8608 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4318 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5752 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8608 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 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 18 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB093463
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCCC(=O)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19(21)22/h2-17H2,1H3,(H,21,22)
> <INCHI_KEY>
SFGWEVNROKIRBY-UHFFFAOYSA-N
> <FORMULA>
C19H36O3
> <MOLECULAR_WEIGHT>
312.494
> <EXACT_MASS>
312.266445019
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
40.53774967321823
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-oxononadecanoic acid
> <ALOGPS_LOGP>
7.04
> <JCHEM_LOGP>
6.923005411333332
> <ALOGPS_LOGS>
-6.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.053950588383103
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.44210839007565
> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532992598466
> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005
> <JCHEM_REFRACTIVITY>
91.57979999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.81e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-oxononadecanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB093463
> <GENERIC_NAME>
C19:0, oxo
$$$$