Mrv1652303102016522D          

 24 23  0  0  0  0            999 V2000
    6.6517   -9.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3662  -10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0807   -9.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7951  -10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096   -9.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241  -10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386   -9.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6531  -10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3675   -9.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0820   -9.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965  -10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5109   -9.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2255  -10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9399   -9.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6544  -10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3689   -9.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0834  -10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7978   -9.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7978   -8.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5123  -10.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2268   -9.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9412  -10.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6557   -9.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9413  -10.8435    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
 11 10  1  0  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
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096078

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)/b10-9-

> <INCHI_KEY>
HPFXACZRFJDURI-KTKRTIGZSA-N

> <FORMULA>
C20H37NO3

> <MOLECULAR_WEIGHT>
339.5127

> <EXACT_MASS>
339.277344055

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.702558917864096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(9Z)-octadec-9-enamido]acetic acid

> <ALOGPS_LOGP>
6.68

> <JCHEM_LOGP>
5.678515211333333

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.018755584127888

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.046618031811936

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6781963756507396

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
100.20569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-oleoyl glycine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096078

> <GENERIC_NAME>
Oleoyl glycine

$$$$