Mrv1718009041812522D          

 19 19  0  0  0  0            999 V2000
   -2.5005    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -0.2811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888    1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -0.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.1366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -0.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162   -1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162   -2.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -1.3231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    2.6586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0  0  0  0
  4  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  4  2  0  0  0  0
 10 11  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 15 16  1  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000334

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3S.ClH/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;1H

> <INCHI_KEY>
BONORRGKLJBGRV-UHFFFAOYSA-N

> <FORMULA>
C14H20ClN3S

> <MOLECULAR_WEIGHT>
297.847

> <EXACT_MASS>
297.106646052

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.495487807612527

> <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 hydrochloride

> <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>
19.37

> <JCHEM_REFRACTIVITY>
78.16480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
blue line

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000334

> <NAME>
Methapyrilene hydrochloride

> <DRUG_DRUGBANK_ID>
DB04819

> <DRUG_NAME>
Methapyrilene

> <CAS_NUMBER>
135-23-9

> <UNII>
00S42N58OM

$$$$