Mrv1572004251605572D          

 26 25  0  0  0  0            999 V2000
   -6.7160    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9305    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2161   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2161    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5016   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9305   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5016    0.4125    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
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  4  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009302

> <DATABASE_NAME>
chemdb

> <SMILES>
C1COCCN1.CCCCCCCCC=CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2.C4H9NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-6-4-2-5-1/h9-10H,2-8,11-17H2,1H3,(H,19,20);5H,1-4H2

> <INCHI_KEY>
OBMBYGXRLQQDHH-UHFFFAOYSA-N

> <FORMULA>
C22H43NO3

> <MOLECULAR_WEIGHT>
369.59

> <EXACT_MASS>
369.324294249

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
37.63235704882724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
morpholine; octadec-9-enoic acid

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.4022

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9 octadecenoic acid; morpholine

> <JCHEM_VEBER_RULE>
0

> <NAME>
9-Octadecenoic acid & Morpholine (1:1)

> <CAS>
1095-66-5

$$$$