Mrv1572004191602392D          

 27 26  0  0  0  0            999 V2000
   -1.4802    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    0.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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  1  0  0  0  0
 11 10  2  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
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  2  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  2  0  0  0  0
 25 21  1  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009307

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)N(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10-

> <INCHI_KEY>
DIOYAVUHUXAUPX-KHPPLWFESA-N

> <FORMULA>
C21H39NO3

> <MOLECULAR_WEIGHT>
353.547

> <EXACT_MASS>
353.29299412

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.35653365361442

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.78

> <JCHEM_LOGP>
5.902191277

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.124372623766457

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4396207029711636

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
105.10239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(9Z)-N-methyloctadec-9-enamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glycine, N-methyl-N-[(9Z)-1-oxo-9-octadecenyl]-

> <CAS>
110-25-8

> <SYNONYMS>
(Z)-N-methyl-N-(1-oxo-9-octadecenyl)glycine; 2-[(9Z)-N-methyloctadec-9-enamido]acetic acid; Oleyl sarcosine

$$$$