NBQ
  Mrv0541 02231216152D          

 32 34  0  0  0  0            999 V2000
    2.8079   -7.6256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -8.0381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3790   -7.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -6.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -6.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -6.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -5.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -4.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -5.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -6.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -5.1506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -3.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -2.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -3.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803   -3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0947   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0947   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -8.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -9.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -9.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -7.4541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02511

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC1=C(O)C=C(O)C(N\C(COC2=CC=C3C=CC=CC3=C2)=C\C=O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N2O6/c24-19(23(29)30)10-16-11-20(22(28)12-21(16)27)25-17(7-8-26)13-31-18-6-5-14-3-1-2-4-15(14)9-18/h1-9,11-12,19,25,27-28H,10,13,24H2,(H,29,30)/b17-7+/t19-/m0/s1

> <INCHI_KEY>
PZWMZAFFUAWVDN-CQXYXCHQSA-N

> <FORMULA>
C23H22N2O6

> <MOLECULAR_WEIGHT>
422.4306

> <EXACT_MASS>
422.147786446

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012496294758986776

> <JCHEM_AVERAGE_POLARIZABILITY>
43.80597674424189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-0.1979895955089283

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.769683651169315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6904142627810783

> <JCHEM_PKA_STRONGEST_BASIC>
8.983091543144239

> <JCHEM_POLAR_SURFACE_AREA>
142.11

> <JCHEM_REFRACTIVITY>
117.42720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02511

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02304

> <DRUG_GROUPS>
experimental

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

> <SYNONYMS>
2-Hydroxy-5-{[(2E)-1-(2-naphthyloxy)-4-oxo-2-buten-2-yl]amino}-L-tyrosine

$$$$