Mrv1652304062013462D
18 18 0 0 0 0 999 V2000
4.6119 0.1979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 -1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 -0.6271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 -1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3251 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 -0.9626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9806 -0.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5681 0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9037 1.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2389 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0409 -0.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 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 1 0 0 0 0
10 15 1 0 0 0 0
2 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
M END
> <DATABASE_ID>
FDB111906
> <DATABASE_NAME>
foodb
> <SMILES>
NC(CCC(=O)NC(=O)C1CC(O)CN1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O5/c11-6(10(17)18)1-2-8(15)13-9(16)7-3-5(14)4-12-7/h5-7,12,14H,1-4,11H2,(H,17,18)(H,13,15,16)
> <INCHI_KEY>
NPKNLZYTSOWNFP-UHFFFAOYSA-N
> <FORMULA>
C10H17N3O5
> <MOLECULAR_WEIGHT>
259.2591
> <EXACT_MASS>
259.116820669
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
25.127714189970025
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-5-[(4-hydroxypyrrolidin-2-yl)formamido]-5-oxopentanoic acid
> <ALOGPS_LOGP>
-3.05
> <JCHEM_LOGP>
-5.424390974130615
> <ALOGPS_LOGS>
-1.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.625986291519002
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8451555586010775
> <JCHEM_PKA_STRONGEST_BASIC>
9.594202436862533
> <JCHEM_POLAR_SURFACE_AREA>
141.75
> <JCHEM_REFRACTIVITY>
59.414300000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.04e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-[(4-hydroxypyrrolidin-2-yl)formamido]-5-oxopentanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB111906
> <GENERIC_NAME>
Hydroxyprolyl-Gamma-glutamate
$$$$