Mrv1572004261606192D          

 26 25  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
    7.9697   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 H   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
 14 11  1  0  0  0  0
 15 12  1  0  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
 24  8  1  0  0  0  0
 25 11  1  0  0  0  0
 26 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM035846

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C(CCCCC)=C([H])C\C(=C(/[H])CCCCCCCC(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)/b11-8+,17-15-

> <INCHI_KEY>
LELVHAQTWXTCLY-YWUIXMTJSA-N

> <FORMULA>
C18H31NO4

> <MOLECULAR_WEIGHT>
325.449

> <EXACT_MASS>
325.225308482

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.50924718538179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z,12E)-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>
(9Z,12E)-10-nitrooctadeca-9,12-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
10-Nitrolinoleic acid

> <CAS>
774603-04-2

$$$$