5828196
  -OEChem-10051721043D

 33 35  0     0  0  0  0  0  0999 V2000
    5.4228    1.1166   -0.2077 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    1.2604    0.4351 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -0.9716   -0.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660    0.1306   -0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767    2.2536   -1.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0239   -0.3473   -0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884    3.5841    0.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797    1.6982    1.3912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2158    1.7342   -0.0740 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -1.0436    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -1.7305    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    0.2854   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -1.7281    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    0.3055   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   -1.0636    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    0.9700   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -1.7856   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -3.0148    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995   -3.0527    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -1.3270   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -0.0573   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220    0.3822   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914    2.4012    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -2.7786    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    0.8737   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588   -1.6145    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    2.0222   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621   -3.8348    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435   -3.9038    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364   -2.0769   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    1.2591    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    2.7087    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0976    2.2240   -0.1863 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  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07531

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3-9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H2,15,19,20)(H,16,17,18)/b12-7-

> <INCHI_KEY>
JNPRTUHVCHGFHJ-GHXNOFRVSA-N

> <FORMULA>
C14H10N2O5S2

> <MOLECULAR_WEIGHT>
350.37

> <EXACT_MASS>
350.00311282

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8657726355953885

> <JCHEM_AVERAGE_POLARIZABILITY>
33.25494656840151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-{[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.0834628743333334

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.038223793309442

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.193847046231969

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9071995417636183

> <JCHEM_POLAR_SURFACE_AREA>
119.47

> <JCHEM_REFRACTIVITY>
85.78349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$