2TY
  Mrv0541 02241213072D          

 24 25  0  0  0  0            999 V2000
    4.4918   -0.7029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -0.2904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0629   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -1.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -1.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -2.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -2.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -3.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -4.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -2.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   -3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -2.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   -1.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195   -2.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    0.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -0.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 24  1  6  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06988

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC1=CC(\N=C\CC2=CC=CC=C2)=C(O)C=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,7,9-10,13,20-21H,6,8,18H2,(H,22,23)/b19-7+/t13-/m0/s1

> <INCHI_KEY>
BSKROLLIUIDPDT-KUJOXMSCSA-N

> <FORMULA>
C17H18N2O4

> <MOLECULAR_WEIGHT>
314.3358

> <EXACT_MASS>
314.126657074

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07687082343482107

> <JCHEM_AVERAGE_POLARIZABILITY>
32.52982658219412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-{2,4-dihydroxy-5-[(E)-(2-phenylethylidene)amino]phenyl}propanoic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.15747537753255594

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.172456050193494

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4608043064047198

> <JCHEM_PKA_STRONGEST_BASIC>
9.094107175436575

> <JCHEM_POLAR_SURFACE_AREA>
116.14000000000001

> <JCHEM_REFRACTIVITY>
88.20590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06988

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-HYDROXY-5-{[(1E)-2-PHENYLETHYLIDENE]AMINO}-L-TYROSINE

$$$$