Mrv1652303202019002D
17 17 0 0 1 0 999 V2000
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
5 4 1 0 0 0 0
6 3 1 0 0 0 0
3 7 1 6 0 0 0
8 1 1 0 0 0 0
4 9 1 6 0 0 0
5 10 1 6 0 0 0
6 11 1 6 0 0 0
12 2 1 0 0 0 0
12 6 1 0 0 0 0
2 13 1 6 0 0 0
3 14 1 1 0 0 0
4 15 1 1 0 0 0
5 16 1 6 0 0 0
6 17 1 1 0 0 0
M END
> <DATABASE_ID>
CDB006142
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@]1(N)[C@@]([H])(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6+/m1/s1
> <INCHI_KEY>
MSWZFWKMSRAUBD-UKFBFLRUSA-N
> <FORMULA>
C6H13NO5
> <MOLECULAR_WEIGHT>
179.1711
> <EXACT_MASS>
179.079372531
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
16.48421020530823
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
> <ALOGPS_LOGP>
-2.73
> <JCHEM_LOGP>
-3.0394210146666665
> <ALOGPS_LOGS>
0.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.974072372694078
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.726975176724002
> <JCHEM_PKA_STRONGEST_BASIC>
8.229727434444008
> <JCHEM_POLAR_SURFACE_AREA>
116.17000000000002
> <JCHEM_REFRACTIVITY>
37.5809
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.51e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
α-D-glucosamine
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006142
> <GENERIC_NAME>
Glucosamine
$$$$