Mrv0541 02251208202D
25 24 0 0 0 0 999 V2000
10.2476 -6.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3875 -6.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0978 -6.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6674 -6.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8078 -6.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9677 -6.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3977 -6.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0975 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5375 -6.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8175 -6.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6777 -6.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9573 -6.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5178 -6.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9573 -7.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5178 -7.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2373 -6.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2379 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8175 -7.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6777 -7.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9584 -6.7144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2257 -5.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6666 -6.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3871 -6.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0953 -6.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3993 -7.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
9 1 1 0 0 0 0
8 2 1 0 0 0 0
4 2 1 0 0 0 0
7 3 1 0 0 0 0
5 3 1 0 0 0 0
12 4 1 0 0 0 0
13 5 1 0 0 0 0
11 6 1 0 0 0 0
11 7 1 0 0 0 0
10 8 1 0 0 0 0
10 9 1 0 0 0 0
18 10 1 0 0 0 0
19 11 1 0 0 0 0
14 12 1 0 0 0 0
16 12 1 0 0 0 0
15 13 1 0 0 0 0
17 13 1 0 0 0 0
20 17 1 0 0 0 0
21 17 2 0 0 0 0
22 20 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 23 2 0 0 0 0
M END
> <DATABASE_ID>
FDB029370
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)NCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H41NO3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)21(25)22-15-20(23)24/h16-19H,6-15H2,1-5H3,(H,22,25)(H,23,24)
> <INCHI_KEY>
ILSMDNVBZYGMDG-UHFFFAOYSA-N
> <FORMULA>
C21H41NO3
> <MOLECULAR_WEIGHT>
355.5551
> <EXACT_MASS>
355.308644183
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
44.1371561004925
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(2,6,10,14-tetramethylpentadecanamido)acetic acid
> <ALOGPS_LOGP>
6.08
> <JCHEM_LOGP>
6.110774440333333
> <ALOGPS_LOGS>
-5.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
16.041668734181663
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9610896453756084
> <JCHEM_PKA_STRONGEST_BASIC>
-0.7152374109234388
> <JCHEM_POLAR_SURFACE_AREA>
66.4
> <JCHEM_REFRACTIVITY>
103.50639999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.54e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2,6,10,14-tetramethylpentadecanamido)acetic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029370
> <GENERIC_NAME>
Pristanoylglycine
$$$$