Mrv0541 05041407272D          

 30 31  0  0  1  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    8.2002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  6  2  0  0  0  0
 14 11  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 18 13  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20 16  1  0  0  0  0
 16 21  1  1  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23  7  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 20  1  0  0  0  0
 28 11  1  0  0  0  0
 28 15  1  0  0  0  0
 29  6  1  0  0  0  0
 16 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02537

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(C=O)=C(\COC1=CC=C(C)C=C1)NC1=C(O)C=C(O)C(C[C@]([H])(N)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O6/c1-12-2-4-15(5-3-12)28-11-14(6-7-23)22-17-9-13(8-16(21)20(26)27)18(24)10-19(17)25/h2-7,9-10,16,22,24-25H,8,11,21H2,1H3,(H,26,27)/b14-6+/t16-/m0/s1

> <INCHI_KEY>
FSNBWEOGSXUNGF-CQMBDMNQSA-N

> <FORMULA>
C20H22N2O6

> <MOLECULAR_WEIGHT>
386.3985

> <EXACT_MASS>
386.147786446

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012496293289000706

> <JCHEM_AVERAGE_POLARIZABILITY>
39.14664713677266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(2,4-dihydroxy-5-{[(2E)-1-(4-methylphenoxy)-4-oxobut-2-en-2-yl]amino}phenyl)propanoic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.6740449628443655

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.769683653101147

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6904142672200608

> <JCHEM_PKA_STRONGEST_BASIC>
8.983091543669198

> <JCHEM_POLAR_SURFACE_AREA>
142.10999999999999

> <JCHEM_REFRACTIVITY>
106.01819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02537

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02126

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Hydroxy-5-({1-[(4-Methylphenoxy)Methyl]-3-Oxoprop-1-Enyl}Amino)-L-Tyrosine

$$$$