Mrv1652304062013312D          

 15 14  0  0  0  0            999 V2000
    3.9379   -4.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -3.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -4.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -4.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -4.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -3.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB111815

> <DATABASE_NAME>
foodb

> <SMILES>
NC(CC(O)=O)C(=O)NC(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O6/c8-3(1-5(11)12)6(13)9-4(2-10)7(14)15/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15)

> <INCHI_KEY>
DWBZEJHQQIURML-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O6

> <MOLECULAR_WEIGHT>
220.18

> <EXACT_MASS>
220.069536126

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.62270036146531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
-3.59

> <JCHEM_LOGP>
-5.320275581351348

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6368713786826943

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9093222927672633

> <JCHEM_PKA_STRONGEST_BASIC>
8.526101769202382

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
45.3738

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB111815

> <GENERIC_NAME>
Aspartyl-Serine

$$$$