Mrv1909 12031923182D          

 11 12  0  0  0  0            999 V2000
    0.4442   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674    0.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422   -1.0045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411   -0.3820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    1.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819    0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411   -1.0762    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13613

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC2=C(C=C1)C(=O)NS2

> <INCHI_IDENTIFIER>
InChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)

> <INCHI_KEY>
POPOYOKQQAEISW-UHFFFAOYSA-N

> <FORMULA>
C7H4ClNOS

> <MOLECULAR_WEIGHT>
185.63

> <EXACT_MASS>
184.9702126

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
16.81470374578747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloro-2,3-dihydro-1,2-benzothiazol-3-one

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.9619769256666666

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.341340359353875

> <JCHEM_PKA_STRONGEST_BASIC>
-8.493436899198782

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
44.313300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13613

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ticlatone

> <SYNONYMS>
Ticlatona; Ticlatone; Ticlatonum

$$$$