Mrv1909 09102020162D          

 19 19  0  0  0  0            999 V2000
   -2.5088    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088   -1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -0.0732    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3654   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -1.3107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -0.0732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    1.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    1.3107    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  2   6   1  19  -1
M  END
> <DATABASE_ID>
DB11374

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].CCCC1=NC=C(C[N+]2=CC=CC=C2C)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N4.ClH/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);1H/q+1;/p-1

> <INCHI_KEY>
LCTXBFGHZLGBNU-UHFFFAOYSA-M

> <FORMULA>
C14H19ClN4

> <MOLECULAR_WEIGHT>
278.78

> <EXACT_MASS>
278.1298243

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.177209018479835

> <JCHEM_AVERAGE_POLARIZABILITY>
27.633319025580978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium chloride

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-2.3084050894717456

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.809544233946866

> <JCHEM_PKA_STRONGEST_BASIC>
5.334555004522227

> <JCHEM_POLAR_SURFACE_AREA>
55.68

> <JCHEM_REFRACTIVITY>
75.0406

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11374

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Amprolium

> <SYNONYMS>
1-((4-amino-2-Propyl-5-pyrimidinyl)methyl)-2-picolinium chloride; Amprolio; Amprolium

> <SALTS>
Amprolium hydrochloride

$$$$