Mrv1652306221722002D          

 20 19  0  0  0  0            999 V2000
   -2.6225   -0.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1853    0.6855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9734   -0.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -0.7429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5616   -1.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470   -0.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -0.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    0.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737    0.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    0.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -1.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727    1.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    1.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760   -0.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    0.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -0.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    0.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 13  1  0  0  0  0
  4  1  1  0  0  0  0
  9  2  1  0  0  0  0
  1 12  1  6  0  0  0
 13  4  1  0  0  0  0
  4 14  1  1  0  0  0
  2 15  1  1  0  0  0
 16 15  1  0  0  0  0
  9  3  1  0  0  0  0
 17  5  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 17 10  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 11  1  0  0  0  0
 17 18  1  0  0  0  0
 20  6  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002499

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO3.C4H6O6/c8-3-4-1-7-2-5(9)6(4)10;5-1(3(7)8)2(6)4(9)10/h4-10H,1-3H2;1-2,5-6H,(H,7,8)(H,9,10)/t4-,5-,6-;/m1./s1

> <INCHI_KEY>
ULBPPCHRAVUQMC-RWOHWRPJSA-N

> <FORMULA>
C10H19NO9

> <MOLECULAR_WEIGHT>
297.26

> <EXACT_MASS>
297.105981196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
15.121892313393596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol; 2,3-dihydroxybutanedioic acid

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-2.2613894663333336

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.830425559559671

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.516851923397237

> <JCHEM_PKA_STRONGEST_BASIC>
8.795179556371812

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
35.4991

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(.+-.)-tartaric acid; (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002499

> <NAME>
Afegostat tartrate

> <DRUG_DRUGBANK_ID>
DB04545

> <DRUG_NAME>
Afegostat

> <CAS_NUMBER>
919364-56-0

> <UNII>
285ZJJ9773

$$$$