6258
  -OEChem-12031918183D

 15 16  0     0  0  0  0  0  0999 V2000
    3.8663   -0.2547    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -2.0815   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826    1.4873    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349   -0.8420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -0.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    1.5234   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    0.4508   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    1.2996   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611   -0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    2.5348   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   -2.1233    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    2.1542   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267   -1.0539    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13613

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/POPOYOKQQAEISW-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$