Mrv1572004191602172D          

 16 16  0  0  0  0            999 V2000
    2.0329    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.7289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008201

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)C(=O)SCC1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3

> <INCHI_KEY>
LLLFASISUZUJEQ-UHFFFAOYSA-N

> <FORMULA>
C12H16ClNOS

> <MOLECULAR_WEIGHT>
257.78

> <EXACT_MASS>
257.064113

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.338127870534834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl{[(2-chlorophenyl)methyl]sulfanyl}formamide

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.7293401849999994

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
71.14240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lanray

> <JCHEM_VEBER_RULE>
1

> <NAME>
Orbencarb

> <CAS>
34622-58-7

$$$$