NLT
  Mrv0541 02241213592D          

 27 27  0  0  0  0            999 V2000
    2.8756    0.8210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -0.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    0.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238   -0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937   -0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    0.5246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2871    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571    0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987    1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669   -0.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438   -0.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -0.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    1.1014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 15  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 27  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08275

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=C(O)C=C1)(NC(=O)CCCCCCCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h12-15,19,23H,2-11,16H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1

> <INCHI_KEY>
SVQAZCRYIXURJT-IBGZPJMESA-N

> <FORMULA>
C21H33NO4

> <MOLECULAR_WEIGHT>
363.491

> <EXACT_MASS>
363.240958549

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0024149776455336

> <JCHEM_AVERAGE_POLARIZABILITY>
42.357014782817295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-dodecanamido-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
5.294550166333335

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504648221066772

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8478314662576683

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5479170683290522

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
102.57689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08275

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-DODECANOYL-L-TYROSINE

$$$$