Mrv1652305152112542D
23 22 0 0 1 0 999 V2000
1.6500 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7125 -0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3625 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3625 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
6 2 1 0 0 0 0
7 3 1 6 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
10 9 1 0 0 0 0
11 7 1 0 0 0 0
12 8 2 0 0 0 0
9 12 1 6 0 0 0
13 5 2 0 0 0 0
8 14 1 4 0 0 0
10 15 1 1 0 0 0
16 11 2 0 0 0 0
17 11 1 0 0 0 0
18 13 2 0 0 0 0
19 4 1 0 0 0 0
19 13 1 0 0 0 0
20 5 1 0 0 0 0
7 21 1 1 0 0 0
9 22 1 1 0 0 0
10 23 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0020749
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(C(O)=N[C@]([H])(C(C)C)[C@]([H])(O)[C@]([H])(C)C(O)=O)=N(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O6/c1-6(2)9(10(15)7(3)11(16)17)12-8(14)5-13(18)19-4/h5-7,9-10,15H,1-4H3,(H,12,14)(H,16,17)/b13-5+/t7-,9+,10+/m0/s1
> <INCHI_KEY>
GMJHMZVGDYXZRQ-TYDGNEIFSA-N
> <FORMULA>
C11H20N2O6
> <MOLECULAR_WEIGHT>
276.289
> <EXACT_MASS>
276.132136372
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
26.842307579335078
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-{[(1S,2R,3R)-1-carboxy-2-hydroxy-1,4-dimethylpentan-3-yl]-C-hydroxycarbonimidoyl}-N-methoxymethanimine oxide
> <ALOGPS_LOGP>
-0.11
> <JCHEM_LOGP>
0.9353399345476551
> <ALOGPS_LOGS>
-2.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.159194177588327
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.260456894250885
> <JCHEM_PKA_STRONGEST_BASIC>
1.3841223461588568
> <JCHEM_POLAR_SURFACE_AREA>
128.1
> <JCHEM_REFRACTIVITY>
75.6378
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.34e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-{[(1S,2R,3R)-1-carboxy-2-hydroxy-1,4-dimethylpentan-3-yl]-C-hydroxycarbonimidoyl}-N-methoxymethanimine oxide
> <JCHEM_VEBER_RULE>
0
$$$$