Mrv1652306031606252D          

 19 20  0  0  0  0            999 V2000
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    3.0788    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    2.5519    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 14  5  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042922

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)CCN(CC1=CC=C(Cl)S1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18ClN3S/c1-17(2)9-10-18(14-5-3-4-8-16-14)11-12-6-7-13(15)19-12/h3-8H,9-11H2,1-2H3

> <INCHI_KEY>
XAEXSWVTEJHRMH-UHFFFAOYSA-N

> <FORMULA>
C14H18ClN3S

> <MOLECULAR_WEIGHT>
295.83

> <EXACT_MASS>
295.0909965

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.15777155466446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(5-chlorothiophen-2-yl)methyl]-N-[2-(dimethylamino)ethyl]pyridin-2-amine

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.8841144383333326

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.763871941664316

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
82.1295

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorothen

> <JCHEM_VEBER_RULE>
1

> <NAME>
chlorothen

> <CAS>
148-65-2

$$$$