Mrv1572004221606172D          

 24 25  0  0  0  0            999 V2000
    1.9544    2.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   -2.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240   -1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    1.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255    1.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255    2.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379   -0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689    1.1220    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -2.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -0.9028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    1.2796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -4.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    0.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    1.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    2.6144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17  7  1  0  0  0  0
 18  5  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  1  0  0  0  0
 21 14  2  0  0  0  0
 22 15  2  0  0  0  0
 23 13  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019978

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.OCCN1CCN(CC1)C(=O)CN1C(=O)SC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H18ClN3O3S.ClH/c16-11-1-2-13-12(9-11)19(15(22)23-13)10-14(21)18-5-3-17(4-6-18)7-8-20;/h1-2,9,20H,3-8,10H2;1H

> <INCHI_KEY>
UKNGDQSYPNBJAO-UHFFFAOYSA-N

> <FORMULA>
C15H19Cl2N3O3S

> <MOLECULAR_WEIGHT>
392.3

> <EXACT_MASS>
391.0524181

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.342879721897745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzothiazol-2-one hydrochloride

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.7330356010000003

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.748456219832061

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.071283240054193

> <JCHEM_PKA_STRONGEST_BASIC>
6.8435675153940165

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
90.67079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiaramide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tiaramide hydrochloride

> <CAS>
35941-71-0

$$$$