Mrv0541 02241201212D          

 15 14  0  0  0  0            999 V2000
   13.1343  -10.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9908  -10.0983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8513   -8.8631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2796   -8.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4176   -9.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8513   -9.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2796   -9.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1343  -10.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5683  -10.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4247  -10.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7078   -9.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4247  -10.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7078   -8.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4247   -8.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1416   -9.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11  2  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011168

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
NXUUVXVCYTVIQQ-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O6

> <MOLECULAR_WEIGHT>
220.18

> <EXACT_MASS>
220.069536126

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.562672256775066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.60

> <JCHEM_LOGP>
-5.1849914467931235

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.553095650814501

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6881248935462878

> <JCHEM_PKA_STRONGEST_BASIC>
8.433181223228233

> <JCHEM_POLAR_SURFACE_AREA>
149.94999999999996

> <JCHEM_REFRACTIVITY>
45.3738

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011168

> <GENERIC_NAME>
L-beta-aspartyl-L-serine

$$$$