Mrv1572004111617072D          

 35 35  0  0  0  0            999 V2000
   -6.7691   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0546   -1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7691   -0.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    1.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0546    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900    1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -0.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6257    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112   -0.1528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0533   -0.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -0.9778    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    0.2596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402   -0.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900    0.2596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112   -0.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -0.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -0.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3566   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191    1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112    0.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 10  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 13 19  1  1  0  0  0
 20 18  2  0  0  0  0
 21 11  1  0  0  0  0
 16 21  1  4  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  2  0  0  0  0
 29 24  1  0  0  0  0
 30 25  2  0  0  0  0
 31 25  1  0  0  0  0
 32 26  2  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 13 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001870

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.[H][C@](O)(CON=C(Cl)C1=CN(=O)=CC=C1)CN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20ClN3O3.C6H8O7/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,8-9,13,19H,1-3,6-7,10-11H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t13-;/m1./s1

> <INCHI_KEY>
XSENLDLUMVYRET-BTQNPOSSSA-N

> <FORMULA>
C20H28ClN3O10

> <MOLECULAR_WEIGHT>
505.91

> <EXACT_MASS>
505.1463218

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
32.11568618715668

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid; N-[(2R)-2-hydroxy-3-(piperidin-1-yl)propoxy]-1-oxo-1λ⁵-pyridine-3-carbonimidoyl chloride

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.3124452349999996

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.004873531237365

> <JCHEM_PKA_STRONGEST_BASIC>
9.136485890363893

> <JCHEM_POLAR_SURFACE_AREA>
70.52

> <JCHEM_REFRACTIVITY>
83.1329

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-2-hydroxy-3-(piperidin-1-yl)propoxy]-1-oxo-1λ⁵-pyridine-3-carbonimidoyl chloride; citric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001870

> <NAME>
Arimoclomol citrate

> <DRUG_DRUGBANK_ID>
DB05025

> <DRUG_NAME>
Arimoclomol

> <CAS_NUMBER>
368860-21-3

> <UNII>
Q85FFY6179

$$$$