Mrv0541 02241217432D          

 18 18  0  0  0  0            999 V2000
    1.0721   -0.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    2.8872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  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
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023167

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CCC(=O)NC1=CC=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7,14-15H,2,4,12H2,(H,13,16)(H,17,18)

> <INCHI_KEY>
HJLNKWYSKFDHDG-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O5

> <MOLECULAR_WEIGHT>
254.2393

> <EXACT_MASS>
254.090271568

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.963378135751718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(3,4-dihydroxyphenyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-2.3673271254945236

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.530832989189687

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5348931251407034

> <JCHEM_PKA_STRONGEST_BASIC>
8.909722884986966

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
63.526800000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(3,4-dihydroxyphenyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
L-Agaridoxin

$$$$