Mrv1652304062013252D          

 17 16  0  0  0  0            999 V2000
 2498.1130 2497.1292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2498.1130 2497.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8250 2498.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5387 2497.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8250 2499.1891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.1130 2499.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3989 2499.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6544 2499.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3989 2498.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5387 2499.6023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3970 2496.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6831 2497.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.9692 2496.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6831 2497.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8269 2496.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5408 2497.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8269 2495.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063791

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O6/c9-3(1-5(10)12)7(15)11-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H2,10,12)(H,11,15)(H,13,14)(H,16,17)/t3-,4-/m0/s1

> <INCHI_KEY>
HZYFHQOWCFUSOV-IMJSIDKUSA-N

> <FORMULA>
C8H13N3O6

> <MOLECULAR_WEIGHT>
247.207

> <EXACT_MASS>
247.080435151

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.79314071969071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]butanedioic acid

> <ALOGPS_LOGP>
-3.59

> <JCHEM_LOGP>
-5.545176376002391

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.048606540675701

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1723368080820724

> <JCHEM_PKA_STRONGEST_BASIC>
7.348896774190998

> <JCHEM_POLAR_SURFACE_AREA>
172.80999999999997

> <JCHEM_REFRACTIVITY>
51.68770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063791

> <GENERIC_NAME>
Asparaginylaspartic acid

$$$$