Mrv0541 02231217442D
12 12 0 0 1 0 999 V2000
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 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 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 1 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
1 2 1 0 0 0 0
3 2 1 1 0 0 0
3 4 1 0 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 1 0 0 0
7 9 1 0 0 0 0
9 10 1 6 0 0 0
9 11 1 0 0 0 0
3 11 1 0 0 0 0
11 12 1 1 0 0 0
M END
> <DATABASE_ID>
DB04515
> <DATABASE_NAME>
drugbank
> <SMILES>
CO[C@H]1[C@@H](O)O[C@@H](C)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7-/m0/s1
> <INCHI_KEY>
InChIKey=YLAMTMNJXPWCQN-TYDWOXHJSA-N
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
17.15905304889635
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_EXACT_MASS>
178.084123558
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C7H14O5
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-3-methoxy-6-methyloxane-2,4,5-triol
> <ALOGPS_LOGP>
-1.65
> <JCHEM_LOGP>
-1.2425027476666664
> <ALOGPS_LOGS>
0.61
> <JCHEM_MASS>
178.1831
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.836801300230196
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.33113857942571
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6123843330734404
> <JCHEM_POLAR_SURFACE_AREA>
79.15
> <JCHEM_REFRACTIVITY>
39.1309
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.23e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-O-methyl fucose
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB04515
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
6-Deoxy-2-O-Methyl-Alpha-L-Galactopyranose
$$$$