140
  Mrv0541 02231216562D          

 22 21  0  0  0  0            999 V2000
   -6.6111    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3256   -0.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6111    1.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821    0.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -1.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  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>
InChIKey=KVTFEOAKFFQCCX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94220924859733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
313.261693991

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H35NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hexadecanamidoacetic acid

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
5.151299538

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MASS>
313.4754

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.993801616018601

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.046622085699439

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9481071259148782

> <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>
N-hexadecanoylglycine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03440

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Hexadecanoylglycine

$$$$