Mrv1572004221606322D          

 22 21  0  0  0  0            999 V2000
   -4.3549   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -0.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    0.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -0.7464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -1.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    1.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    1.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    1.7286    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  2  0  0  0  0
 21  3  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020228

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CCN(CC)CCNC(=O)C1=CC=C(NS(C)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O3S.ClH/c1-4-17(5-2)11-10-15-14(18)12-6-8-13(9-7-12)16-21(3,19)20;/h6-9,16H,4-5,10-11H2,1-3H3,(H,15,18);1H

> <INCHI_KEY>
OKXAJGDKHKNFAX-UHFFFAOYSA-N

> <FORMULA>
C14H24ClN3O3S

> <MOLECULAR_WEIGHT>
349.87

> <EXACT_MASS>
349.1226905

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.55391251623375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(diethylamino)ethyl]-4-methanesulfonamidobenzamide hydrochloride

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
-0.42898042150335525

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.86752810761051

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.686189993547996

> <JCHEM_PKA_STRONGEST_BASIC>
9.294897742261274

> <JCHEM_POLAR_SURFACE_AREA>
78.50999999999999

> <JCHEM_REFRACTIVITY>
84.23259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sematilide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sematilide monohydrochloride

> <CAS>
101526-62-9

$$$$