3295
  -OEChem-10051719123D

 26 27  0     0  0  0  0  0  0999 V2000
   -3.8198    0.3446   -0.1535 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    1.4017    0.1805 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060   -0.1045    0.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892    1.7261   -0.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641   -0.7549   -0.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -1.1147   -0.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4993    0.2391    1.4271 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    0.3484    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -0.9645   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    0.0578   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    0.6613    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -0.3812    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -1.9992   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -1.6949    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    1.1729   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896    1.0618   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    1.6921    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -3.0289   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -2.4974   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631    1.5312   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    1.8922    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017   -0.6923    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    0.9812    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    2.0286   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258    0.7053    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    0.3358   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00311

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC2=C(C=C1)N=C(S2)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)

> <INCHI_KEY>
OUZWUKMCLIBBOG-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O3S2

> <MOLECULAR_WEIGHT>
258.317

> <EXACT_MASS>
258.013283576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.23554767236553253

> <JCHEM_AVERAGE_POLARIZABILITY>
25.269498813380597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethoxy-1,3-benzothiazole-2-sulfonamide

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.6028892289999999

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.511271617325915

> <JCHEM_PKA_STRONGEST_BASIC>
-1.931695920301212

> <JCHEM_POLAR_SURFACE_AREA>
82.28

> <JCHEM_REFRACTIVITY>
59.97170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$