Mrv1909 02242121262D          

 24 24  0  0  0  0            999 V2000
   -0.2461    1.3936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2199    0.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    1.8007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9488    1.8499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2626   -0.3068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1818    1.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4727    2.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488   -0.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727   -0.7567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9138    1.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916    0.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -1.5183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4531   -1.6037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1653   -0.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    1.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    2.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758   -1.9746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4345   -1.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -1.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -1.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 22  1  1  0  0  0
 20 23  1  1  0  0  0
 21 24  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16621

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1

> <INCHI_KEY>
JYTUSYBCFIZPBE-AMTLMPIISA-N

> <FORMULA>
C12H22O12

> <MOLECULAR_WEIGHT>
358.296

> <EXACT_MASS>
358.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998296999986234

> <JCHEM_AVERAGE_POLARIZABILITY>
31.745973023207767

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid

> <JCHEM_LOGP>
-5.180579956333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.102947959919355

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.26137048997941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5247961073479206

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
70.6843

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16621

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lactobionic acid

> <SYNONYMS>
Lactobionate

$$$$