Mrv1652304062013352D          

 18 17  0  0  0  0            999 V2000
 2512.8746 2511.4462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2512.1585 2511.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2511.4442 2511.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2510.7302 2511.0330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2510.0159 2511.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2509.3017 2511.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2508.5876 2511.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2507.8735 2511.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2508.5876 2512.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2510.7302 2510.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2511.4442 2512.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2513.5889 2511.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2514.3029 2511.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2515.0172 2511.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2514.3029 2512.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2512.8746 2512.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2513.5889 2512.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2512.1585 2512.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063849

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O6/c10-4(1-2-6(11)13)8(16)12-5(9(17)18)3-7(14)15/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5-/m0/s1

> <INCHI_KEY>
SSHIXEILTLPAQT-WHFBIAKZSA-N

> <FORMULA>
C9H15N3O6

> <MOLECULAR_WEIGHT>
261.234

> <EXACT_MASS>
261.096085215

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.0026306002338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]butanedioic acid

> <ALOGPS_LOGP>
-3.57

> <JCHEM_LOGP>
-5.272619537125053

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.009704483024634

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2583188703961135

> <JCHEM_PKA_STRONGEST_BASIC>
8.22589281925787

> <JCHEM_POLAR_SURFACE_AREA>
172.81

> <JCHEM_REFRACTIVITY>
56.4427

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063849

> <GENERIC_NAME>
Glutaminylaspartic acid

$$$$