Mrv1652304062013442D
18 18 0 0 0 0 999 V2000
0.4875 -1.6527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2269 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2269 -0.4152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9414 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0277 -2.4731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8346 -2.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2471 -1.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 -1.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6951 -1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2020 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9165 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6309 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3454 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0599 -1.2402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3454 -2.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2020 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9165 -0.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4875 -0.0027 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
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
4 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>
FDB111892
> <DATABASE_NAME>
foodb
> <SMILES>
NC(=O)CCC(NC(=O)C1CC(O)CN1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O5/c11-8(15)2-1-6(10(17)18)13-9(16)7-3-5(14)4-12-7/h5-7,12,14H,1-4H2,(H2,11,15)(H,13,16)(H,17,18)
> <INCHI_KEY>
BCLVLAZXTOULCD-UHFFFAOYSA-N
> <FORMULA>
C10H17N3O5
> <MOLECULAR_WEIGHT>
259.2591
> <EXACT_MASS>
259.116820669
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
24.995928344263042
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-carbamoyl-2-[(4-hydroxypyrrolidin-2-yl)formamido]butanoic acid
> <ALOGPS_LOGP>
-3.34
> <JCHEM_LOGP>
-5.413981437433627
> <ALOGPS_LOGS>
-1.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.355630475262263
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4505087862057406
> <JCHEM_PKA_STRONGEST_BASIC>
9.1158079008162
> <JCHEM_POLAR_SURFACE_AREA>
141.75
> <JCHEM_REFRACTIVITY>
59.29220000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.23e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-carbamoyl-2-[(4-hydroxypyrrolidin-2-yl)formamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB111892
> <GENERIC_NAME>
Hydroxyprolyl-Glutamine
$$$$