Mrv1652306031607222D          

 18 19  0  0  0  0            999 V2000
    5.7454    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.4924    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  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043860

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2S/c1-16(2)10-11-17(13-15-9-6-12-18-15)14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3

> <INCHI_KEY>
LDYJXVUOVPVZKA-UHFFFAOYSA-N

> <FORMULA>
C15H20N2S

> <MOLECULAR_WEIGHT>
260.4

> <EXACT_MASS>
260.134719826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.398326872082723

> <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]aniline

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.7372886873333324

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.902569426728691

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
80.0082

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diatrin

> <JCHEM_VEBER_RULE>
1

> <NAME>
Methaphenilene

> <CAS>
493-78-7

$$$$