Mrv1652304062013292D
18 17 0 0 0 0 999 V2000
7.8079 2.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 2.0329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 3.2704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 4.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 4.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
1 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 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
10 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
M END
> <DATABASE_ID>
FDB111806
> <DATABASE_NAME>
foodb
> <SMILES>
NC(CC(O)=O)C(=O)NC(CCC(N)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O6/c10-4(3-7(14)15)8(16)12-5(9(17)18)1-2-6(11)13/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)
> <INCHI_KEY>
GSMPSRPMQQDRIB-UHFFFAOYSA-N
> <FORMULA>
C9H15N3O6
> <MOLECULAR_WEIGHT>
261.2319
> <EXACT_MASS>
261.096085227
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
24.200305298616662
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(2-amino-3-carboxypropanamido)-4-carbamoylbutanoic acid
> <ALOGPS_LOGP>
-3.59
> <JCHEM_LOGP>
-5.449729285425411
> <ALOGPS_LOGS>
-1.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.671991604202899
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9786709178506126
> <JCHEM_PKA_STRONGEST_BASIC>
8.526425804304235
> <JCHEM_POLAR_SURFACE_AREA>
172.80999999999997
> <JCHEM_REFRACTIVITY>
56.44270000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.93e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-carboxypropanamido)-4-carbamoylbutanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB111806
> <GENERIC_NAME>
Aspartyl-Glutamine
$$$$