Mrv0541 02231218052D          

 21 22  0  0  1  0            999 V2000
    4.5080   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.7126    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0791    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.8876    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0791    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  6  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  2  3  0  0  0
  7 18  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <DATABASE_ID>
DB05025

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H](CON=C(Cl)C1=C[N+]([O-])=CC=C1)CN1CCCCC1

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

> <INCHI_KEY>
SGEIEGAXKLMUIZ-CYBMUJFWSA-N

> <FORMULA>
C14H20ClN3O3

> <MOLECULAR_WEIGHT>
313.78

> <EXACT_MASS>
313.119319228

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9927497502935749

> <JCHEM_AVERAGE_POLARIZABILITY>
32.98134012007559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[chloro({[(2R)-2-hydroxy-3-(piperidin-1-yl)propoxy]imino})methyl]pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-0.44170851700000013

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.004873504325898

> <JCHEM_PKA_STRONGEST_BASIC>
9.136485889418392

> <JCHEM_POLAR_SURFACE_AREA>
72.0

> <JCHEM_REFRACTIVITY>
82.75570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05025

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Arimoclomol

> <SYNONYMS>
Arimoclomol

> <SALTS>
Arimoclomol citrate; Arimoclomol maleate

$$$$