108018
  -OEChem-03191913133D

 14 13  0     0  0  0  0  0  0999 V2000
   -3.8430   -0.4165    0.0181 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -0.1680    0.0124 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.0902   -0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918   -0.9652   -1.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.7645    1.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164    0.6176   -0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    0.7604    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798   -0.1541   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    1.3816    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    1.4130   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -0.7740   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.8346    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434    1.2486   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    1.5276   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06633

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OS(=O)(=O)CCNCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H6ClNO3S/c3-4-1-2-8(5,6)7/h4H,1-2H2,(H,5,6,7)

> <INCHI_KEY>
NMMHHSLZJLPMEG-UHFFFAOYSA-N

> <FORMULA>
C2H6ClNO3S

> <MOLECULAR_WEIGHT>
159.58

> <EXACT_MASS>
158.9756919

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
13.067935290763828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(chloroamino)ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-1.8554873612075125

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1896895176280795

> <JCHEM_PKA_STRONGEST_BASIC>
3.0675775510268872

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
40.434200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flupirtine maleate

> <JCHEM_VEBER_RULE>
0

$$$$