Mrv1652304062014282D
18 17 0 0 0 0 999 V2000
2498.5709 2500.0010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2499.2849 2499.5877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2499.9989 2500.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2500.7129 2499.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2501.4290 2500.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2502.1430 2499.5877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2502.8570 2500.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2503.5710 2499.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2502.8570 2500.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2502.1430 2498.7633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2499.9989 2500.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2497.8569 2499.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2497.1429 2500.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2496.4289 2499.5877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2497.1429 2500.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2498.5709 2500.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2497.8569 2501.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2499.2849 2501.2366 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 1 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
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 1 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>
FDB112144
> <DATABASE_NAME>
foodb
> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CC(N)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O6/c10-4(8(15)16)1-2-7(14)12-5(9(17)18)3-6(11)13/h4-5H,1-3,10H2,(H2,11,13)(H,12,14)(H,15,16)(H,17,18)/t4-,5-/m0/s1
> <INCHI_KEY>
LLBCGXFFHNCCQC-WHFBIAKZSA-N
> <FORMULA>
C9H15N3O6
> <MOLECULAR_WEIGHT>
261.234
> <EXACT_MASS>
261.096085215
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
23.770955304152398
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}butanoic acid
> <ALOGPS_LOGP>
-3.59
> <JCHEM_LOGP>
-5.277541411750039
> <ALOGPS_LOGS>
-1.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.6668117631054162
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6815153802583458
> <JCHEM_PKA_STRONGEST_BASIC>
9.312034459597378
> <JCHEM_POLAR_SURFACE_AREA>
172.80999999999997
> <JCHEM_REFRACTIVITY>
56.44270000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.09e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB112144
> <GENERIC_NAME>
gamma-Glutamylasparagine
$$$$