Mrv0541 02231220202D          

 23 22  0  0  0  0            999 V2000
   18.6127  -11.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6127  -10.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7251   -9.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9001   -9.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1376  -10.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4876   -8.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9626  -10.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6625   -8.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3751  -10.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7749  -10.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1875  -11.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2500   -7.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1875  -10.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7749  -12.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4250   -7.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125   -8.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7749   -9.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2002  -10.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1875   -8.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1875  -12.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125   -7.2315    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.4250   -6.5170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.1875   -7.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 15 21  1  0  0  0  0
M  CHG  2  21   1  22  -1
M  END
> <DATABASE_ID>
BMDB0005049

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C(=C/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-XYWKCAQWSA-N

> <FORMULA>
C18H31NO4

> <MOLECULAR_WEIGHT>
325.443

> <EXACT_MASS>
325.225308485

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.04372203021896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E,12Z)-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>
9-hode

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005049

> <GENERIC_NAME>
10-Nitrolinoleic acid

> <SYNONYMS>
10-nitro-9,12-octadecadienoate; 10-nitro-9,12-octadecadienoic acid; 12-nitro-9,12-octadecadienoate; 12-nitro-9,12-octadecadienoic acid; LNO2

$$$$