
  Mrv0541 02241203482D          

 16 15  0  0  1  0            999 V2000
   12.5432  -10.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7183  -10.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9558  -12.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7807  -12.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9558  -11.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432  -13.3411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1933  -11.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3057   -9.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9558  -14.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7183  -13.3411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7807  -11.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0182  -11.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7183   -9.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4808   -9.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432  -14.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7807  -14.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  1  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000824

> <DATABASE_NAME>
M2MDB

> <SMILES>
N[C@@H](CCC(=O)NCCCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1

> <INCHI_KEY>
MKYPKZSGLSOGLL-LURJTMIESA-N

> <FORMULA>
C9H16N2O5

> <MOLECULAR_WEIGHT>
232.2337

> <EXACT_MASS>
232.105921632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.130464491248325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(3-carboxypropyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-3.37

> <JCHEM_LOGP>
-3.8525560376446113

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.370224218501651

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2953777937671016

> <JCHEM_PKA_STRONGEST_BASIC>
9.312092334792249

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
53.5456

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glugaba

> <JCHEM_VEBER_RULE>
0

$$$$
