Mrv1909 02052122182D          

 21 21  0  0  0  0            999 V2000
   -1.5365    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    1.8113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1240    2.2980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    1.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    1.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529    3.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    2.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586   -1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405   -0.1686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   -1.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508   -3.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -1.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -2.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  2  1  0  0  0  0
  3  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  3  1  0  0  0  0
  5  9  2  0  0  0  0
  3  4  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16554

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)[C@@H]1CCC(=O)N1.CC1=NC=C(CO)C(CO)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3.C5H7NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5;7-4-2-1-3(6-4)5(8)9/h2,10-12H,3-4H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1

> <INCHI_KEY>
RYKKQQUKJJGFMN-HVDRVSQOSA-N

> <FORMULA>
C13H18N2O6

> <MOLECULAR_WEIGHT>
298.295

> <EXACT_MASS>
298.116486308

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.03303610474091776

> <JCHEM_AVERAGE_POLARIZABILITY>
17.124509149302142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-oxopyrrolidine-2-carboxylic acid; 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

> <JCHEM_LOGP>
-0.9513212983333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <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>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16554

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Metadoxine

> <SYNONYMS>
Pyridoxine mixture with Pyrrolidonecarboxylic Acid; Pyridoxine pyroglutamate

$$$$