Mrv1652309032023582D
12 12 0 0 0 0 999 V2000
0.7145 -0.4125 0.0000 C 0 0 0 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 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 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
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 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
-1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 C 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
2 1 1 0 0 0 0
7 2 1 0 0 0 0
1 3 2 0 0 0 0
4 2 2 0 0 0 0
11 4 1 0 0 0 0
5 4 1 0 0 0 0
10 5 1 0 0 0 0
6 3 1 0 0 0 0
6 5 2 0 0 0 0
9 6 1 0 0 0 0
8 7 1 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000099
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC1=C(O)C(CO)=C(CO)C=N1
> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
> <INCHI_KEY>
LXNHXLLTXMVWPM-UHFFFAOYSA-N
> <FORMULA>
C8H11NO3
> <MOLECULAR_WEIGHT>
169.1778
> <EXACT_MASS>
169.073893223
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
17.112304740817216
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
> <ALOGPS_LOGP>
-0.57
> <JCHEM_LOGP>
-0.9513212983333332
> <ALOGPS_LOGS>
-1.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.533140285427315
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397430003835803
> <JCHEM_PKA_STRONGEST_BASIC>
5.584997111043129
> <JCHEM_POLAR_SURFACE_AREA>
73.58000000000001
> <JCHEM_REFRACTIVITY>
44.1053
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.61e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pyridoxine
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB00239
> <GENERIC_NAME>
Pyridoxine
$$$$