Mrv1572004111617092D          

 32 32  0  0  0  0            999 V2000
   -6.8796   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1652   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8796   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1652    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7362    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1639   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -1.0312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8796   -0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421   -1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796   -0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    1.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046    1.0681    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
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  2  0  0  0  0
 29 25  1  0  0  0  0
 13 30  1  1  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001869

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20ClN3O3.C4H4O4/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17;5-3(6)1-2-4(7)8/h4-5,8-9,13,19H,1-3,6-7,10-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-;/m1./s1

> <INCHI_KEY>
OHUSJUJCPWMZKR-FEGZNKODSA-N

> <FORMULA>
C18H24ClN3O7

> <MOLECULAR_WEIGHT>
429.85

> <EXACT_MASS>
429.1302778

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
32.11568618715668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic 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>
8

> <JCHEM_RULE_OF_FIVE>
1

> <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; maleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001869

> <NAME>
Arimoclomol maleate

> <DRUG_DRUGBANK_ID>
DB05025

> <DRUG_NAME>
Arimoclomol

> <CAS_NUMBER>
289893-26-1

> <UNII>
18D1V854HG

$$$$