Mrv1652303102016512D          

 22 21  0  0  0  0            999 V2000
   11.1969   -7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720   -7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9595   -7.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1345   -7.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720   -6.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6094   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1969   -9.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720   -9.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6094  -10.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4343   -8.5750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468   -7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6718   -7.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4343   -7.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1489   -6.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1489   -5.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8634   -5.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4343   -5.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0219   -6.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1969   -6.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7844   -5.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7844   -7.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7198   -7.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096042

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)CCC(NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)

> <INCHI_KEY>
GAQNUGISBQJMKO-UHFFFAOYSA-N

> <FORMULA>
C11H15NO10

> <MOLECULAR_WEIGHT>
321.2375

> <EXACT_MASS>
321.069595705

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.47473467027954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-2.2123571543333336

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.4124267432239854

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.877210386137355

> <JCHEM_PKA_STRONGEST_BASIC>
-3.993979263628124

> <JCHEM_POLAR_SURFACE_AREA>
198.52999999999994

> <JCHEM_REFRACTIVITY>
63.71170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096042

> <GENERIC_NAME>
Beta-Citryl-L-glutamic acid

$$$$