Mrv1652302102020362D
18 17 0 0 1 0 999 V2000
2.3349 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5230 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9059 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1914 0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0493 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
6 5 1 0 0 0 0
7 1 2 0 0 0 0
8 2 1 0 0 0 0
3 9 1 1 0 0 0
4 10 1 6 0 0 0
5 11 1 1 0 0 0
6 12 1 1 0 0 0
13 7 1 0 0 0 0
14 1 1 0 0 0 0
3 15 1 1 0 0 0
4 16 1 6 0 0 0
5 17 1 1 0 0 0
6 18 1 1 0 0 0
M END
> <DATABASE_ID>
LMDB00883
> <DATABASE_NAME>
LMDB
> <SMILES>
[H]\C(=N/O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO6/c8-2-4(10)6(12)5(11)3(9)1-7-13/h1,3-6,8-13H,2H2/b7-1+/t3-,4+,5+,6+/m0/s1
> <INCHI_KEY>
FQDOAQMGAIINEJ-LJVFLWCUSA-N
> <FORMULA>
C6H13NO6
> <MOLECULAR_WEIGHT>
195.171
> <EXACT_MASS>
195.074287143
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
18.00435619898152
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4R,5S,6E)-6-(hydroxyimino)hexane-1,2,3,4,5-pentol
> <ALOGPS_LOGP>
-2.46
> <JCHEM_LOGP>
-3.5588807770000006
> <ALOGPS_LOGS>
-0.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.679708288827097
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.283123794377961
> <JCHEM_PKA_STRONGEST_BASIC>
1.4177943151694101
> <JCHEM_POLAR_SURFACE_AREA>
133.74
> <JCHEM_REFRACTIVITY>
41.16729999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.98e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
D-glucose oxime
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00883
> <GENERIC_NAME>
Glucose oxime
$$$$