AL3
  Mrv0541 02231217242D          

 23 25  0  0  0  0            999 V2000
   -2.3135   -0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -1.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -0.8672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0995    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635   -0.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    0.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -0.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -0.0422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440   -0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    0.6253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.7828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    1.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008    1.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    0.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -0.4501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -1.1591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 17  1  0  0  0  0
  4  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  1  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04089

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04089

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00488

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AL5300

$$$$