BTS
  Mrv0541 02231216432D          

 17 18  0  0  0  0            999 V2000
   -2.9352   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    0.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -0.5572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    0.6758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    0.6758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    1.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928   -0.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    1.3903    0.0000 O   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
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03132

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)CCCSC1=NC2=C(S1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)

> <INCHI_KEY>
XBNHRNFODJOFRU-UHFFFAOYSA-N

> <FORMULA>
C10H11NO3S3

> <MOLECULAR_WEIGHT>
289.394

> <EXACT_MASS>
288.990105293

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999987189700688

> <JCHEM_AVERAGE_POLARIZABILITY>
28.80988796660506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.2991651181401332

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.275309294127154

> <JCHEM_PKA_STRONGEST_BASIC>
1.1075680672091517

> <JCHEM_POLAR_SURFACE_AREA>
67.26

> <JCHEM_REFRACTIVITY>
68.96179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03132

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00770

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid

$$$$