Mrv0541 02241220312D          

 19 19  0  0  0  0            999 V2000
   -0.4533   -0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -2.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -0.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    0.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    2.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    0.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB011894

> <DATABASE_NAME>
foodb

> <SMILES>
NC(CCC(=O)NNC1=CC=C(CO)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)

> <INCHI_KEY>
SRSPQXBFDCGXIZ-UHFFFAOYSA-N

> <FORMULA>
C12H17N3O4

> <MOLECULAR_WEIGHT>
267.2811

> <EXACT_MASS>
267.121906047

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.35484300451305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{N'-[4-(hydroxymethyl)phenyl]hydrazinecarbonyl}butanoic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-2.666401747514098

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.521633497106357

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0123265829827113

> <JCHEM_PKA_STRONGEST_BASIC>
9.312007133339426

> <JCHEM_POLAR_SURFACE_AREA>
124.68

> <JCHEM_REFRACTIVITY>
69.6064

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
agaritine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011894

> <GENERIC_NAME>
L-Agaritine

$$$$