Mrv1652306172222182D
20 19 0 0 1 0 999 V2000
7.8375 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6000 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 2.8579 0.0000 C 0 0 1 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
4.5375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 3.5724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 2.8579 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.9500 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 5.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
5 4 1 0 0 0 0
6 3 1 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 2 1 0 0 0 0
12 6 1 0 0 0 0
12 7 1 0 0 0 0
13 9 2 0 0 0 0
8 14 1 1 0 0 0
14 10 2 0 0 0 0
15 9 1 0 0 0 0
10 16 1 4 0 0 0
17 11 2 0 0 0 0
18 11 1 0 0 0 0
19 12 1 0 0 0 0
8 20 1 1 0 0 0
M CHG 1 15 -1
M END
> <DATABASE_ID>
MMDBc0056176
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](CCC([O-])=N)(N=C(O)CC(C)(O)CCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H22N2O5/c1-3-6-12(2,19)7-10(16)14-8(11(17)18)4-5-9(13)15/h8,19H,3-7H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/p-1/t8-,12?/m0/s1
> <INCHI_KEY>
VICYTSBIRVLSRJ-KBPLZSHQSA-M
> <FORMULA>
C12H21N2O5
> <MOLECULAR_WEIGHT>
273.31
> <EXACT_MASS>
273.145595364
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
27.797466358912246
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-carboxy-4-[(1,3-dihydroxy-3-methylhexylidene)amino]butanecarboximidate
> <JCHEM_LOGP>
-1.8974738568107312
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.002331207113329
> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.4789865813038343
> <JCHEM_PKA_STRONGEST_BASIC>
12.842171535656895
> <JCHEM_POLAR_SURFACE_AREA>
137.03
> <JCHEM_REFRACTIVITY>
89.14590000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-carboxy-4-[(1,3-dihydroxy-3-methylhexylidene)amino]butanecarboximidate
> <JCHEM_VEBER_RULE>
0
$$$$