4819
  Mrv1652309181718452D          

 18 19  0  0  1  0            999 V2000
    1.7282    2.0975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    2.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724    2.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    3.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    2.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724    4.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004076

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)CCN(CC1=CC=CS1)C1=CC=CC=N1

> <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>
29.495487807612527

> <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

> <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>
rest-on

> <JCHEM_VEBER_RULE>
1

> <NAME>
Methapyrilene

> <CAS>
91-80-5

$$$$