Mrv1718009041812512D          

 18 19  0  0  0  0            999 V2000
    0.0281   -0.2978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -0.4352    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -0.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    1.0448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   -0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020    1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  5  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 14  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 10  7  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04819

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCN(CC1=CC=CS1)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3

> <INCHI_KEY>
HNJJXZKZRAWDPF-UHFFFAOYSA-N

> <FORMULA>
C14H19N3S

> <MOLECULAR_WEIGHT>
261.39

> <EXACT_MASS>
261.129968798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.53579075862091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(dimethylamino)ethyl]-N-[(thiophen-2-yl)methyl]pyridin-2-amine

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.114073790333332

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.763872009855984

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
78.16480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rest-on

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04819

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Methapyrilene

> <SYNONYMS>
2-[[2-(Dimethylamino)ethyl]-2-thenylamino]pyridine; Methapyrilene; Methypyrilene; N-(α-pyridyl)-N-(α-thenyl)-N',N'-dimethylethylenediamine; N,N-dimethyl-N'-pyrid-2-yl-N'-2-thenylethylenediamine; N,N-dimethyl-N'-pyridin-2-yl-N'-(2-thienylmethyl)ethane-1,2-diamine; Thenylpyramine

> <INTERNATIONAL_BRANDS>
Co-Pyronil; Histadyl; Lullamin

> <SALTS>
Methapyrilene fumarate; Methapyrilene hydrochloride

$$$$