Mrv1652305062021452D          

 30 30  0  0  0  0            999 V2000
    4.9509    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    5.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    4.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -4.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -4.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103   -4.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -4.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248   -4.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -4.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393   -4.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -4.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -4.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538   -4.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109743

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)NCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-

> <INCHI_KEY>
QQBPLXNESPTPNU-KTKRTIGZSA-N

> <FORMULA>
C26H43NO3

> <MOLECULAR_WEIGHT>
417.634

> <EXACT_MASS>
417.324294249

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.69284358002511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide

> <ALOGPS_LOGP>
8.04

> <JCHEM_LOGP>
7.606535581999999

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.736640449618392

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.28690027642183

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2661576279115296

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
127.45049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109743

> <GENERIC_NAME>
N-Oleoyldopamine

$$$$