Mrv1909 02212016502D          

 22 21  0  0  0  0            999 V2000
   -2.5584    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -0.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218    0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 20 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03440

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)

> <INCHI_KEY>
KVTFEOAKFFQCCX-UHFFFAOYSA-N

> <FORMULA>
C18H35NO3

> <MOLECULAR_WEIGHT>
313.4754

> <EXACT_MASS>
313.261693991

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988879244521858

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94220924860111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hexadecanamidoacetic acid

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
5.151299538

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.99380161601848

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.046618031780419

> <JCHEM_PKA_STRONGEST_BASIC>
-1.678196375539359

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
89.88709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopropane-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03440

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00027

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-hexadecanoylglycine

> <SYNONYMS>
2-(Hexadecanoylamino)acetic acid; Elmiric acid; N-(1-Oxohexadecyl)glycine; N-ethanoyl-hexadecanamide; N-Palmitoyl glycine; N-Palmitoylglycine

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