4369103
  -OEChem-10051720283D

 34 36  0     1  0  0  0  0  0999 V2000
   -0.3019   -1.7161   -0.0173 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137   -1.2142   -0.3634 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665    0.3721   -0.2173 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    0.2929   -1.5925 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    2.1941   -0.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   -2.6554    1.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841   -2.1390   -1.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    1.3897    0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936   -0.9811   -0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948   -0.6213    0.3410 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.1091    0.9475   -1.8232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    1.3394    1.0169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3029    0.3728    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    0.6460    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.6479    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -1.2276    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    1.1905    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    0.2883    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226   -0.2875    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737    0.1879    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8883    1.0618   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129    1.2074   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.9791    1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -0.1768    2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    0.9527    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -1.5400    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981   -2.1345   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    2.1943    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    2.6676    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632   -0.0664    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850    1.9099   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412    0.7138   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7776    1.5586    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8331    1.8074   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04089

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)CN(CC2=CC=CS2)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H2,12,15,16)/t9-/m0/s1

> <INCHI_KEY>
HHPUQNGRNUOYCD-VIFPVBQESA-N

> <FORMULA>
C11H12N2O5S4

> <MOLECULAR_WEIGHT>
380.483

> <EXACT_MASS>
379.962904264

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0648849312891052

> <JCHEM_AVERAGE_POLARIZABILITY>
35.219922117252125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-hydroxy-1,1-dioxo-2-[(thiophen-2-yl)methyl]-2H,3H,4H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.5033402326666666

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.241528379640043

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.158725310590341

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6164383786133008

> <JCHEM_POLAR_SURFACE_AREA>
117.77

> <JCHEM_REFRACTIVITY>
81.61239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$