Mrv1652305221921152D
23 22 0 0 0 0 999 V2000
10.1131 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3987 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3987 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2552 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2552 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
7 6 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 2 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
11 14 1 4 0 0 0
15 12 1 4 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
17 15 2 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 2 0 0 0 0
21 18 1 0 0 0 0
22 19 2 0 0 0 0
23 19 2 0 0 0 0
M END
> <DATABASE_ID>
FDB023611
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCC=CCC(=CCCCCCCCC(O)=O)N(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h8,11,15H,2-7,9-10,12-14,16H2,1H3,(H,20,21)
> <INCHI_KEY>
LELVHAQTWXTCLY-UHFFFAOYSA-N
> <FORMULA>
C18H31NO4
> <MOLECULAR_WEIGHT>
325.443
> <EXACT_MASS>
325.225308485
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
37.50924718538174
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
10-nitrooctadeca-9,12-dienoic acid
> <ALOGPS_LOGP>
5.28
> <JCHEM_LOGP>
5.602935032666665
> <ALOGPS_LOGS>
-5.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808
> <JCHEM_POLAR_SURFACE_AREA>
83.12
> <JCHEM_REFRACTIVITY>
94.89139999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.44e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
10-nitrooctadeca-9,12-dienoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023611
> <GENERIC_NAME>
10-Nitrolinoleic acid
$$$$