Mrv1652309092223272D
18 18 0 0 0 0 999 V2000
0.6264 0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0744 1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4869 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1513 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2938 1.6455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3801 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0945 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0945 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5235 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2380 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9524 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6669 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3814 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0958 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5235 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2380 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 -0.8250 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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
1 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
9 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
14 15 1 0 0 0 0
10 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341383
> <DATABASE_NAME>
hmdb
> <SMILES>
NCCCCC(NC(=O)C1CCC(=O)N1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O4/c12-6-2-1-3-8(11(17)18)14-10(16)7-4-5-9(15)13-7/h7-8H,1-6,12H2,(H,13,15)(H,14,16)(H,17,18)
> <INCHI_KEY>
NJNKDMFTMAKPIE-UHFFFAOYSA-N
> <FORMULA>
C11H19N3O4
> <MOLECULAR_WEIGHT>
257.29
> <EXACT_MASS>
257.137556104
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
26.49776033391334
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-amino-2-[(5-oxopyrrolidin-2-yl)formamido]hexanoic acid
> <JCHEM_LOGP>
-3.8210917867306637
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.576007703730781
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6496347640299893
> <JCHEM_PKA_STRONGEST_BASIC>
10.165107632406736
> <JCHEM_POLAR_SURFACE_AREA>
121.52
> <JCHEM_REFRACTIVITY>
62.69740000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[(5-oxopyrrolidin-2-yl)formamido]hexanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$