DBD
  Mrv0541 02231216292D          

 32 35  0  0  0  0            999 V2000
    0.0393    0.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -0.2256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0226   -0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -1.1116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   -0.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572   -0.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    1.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -1.4921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   -2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -2.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252   -3.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990   -2.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -0.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    1.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    1.4523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    0.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    1.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974    1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614    2.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    2.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  1  0  0  0
  2 32  1  6  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02827

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(COC2=NS(=O)(=O)C3=C2C=CC=C3)OCCC2=C1SC(NC(=O)C(O)=O)=C2C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N2O9S2/c21-14(18(24)25)19-16-12(17(22)23)9-5-6-28-10(13(9)30-16)7-29-15-8-3-1-2-4-11(8)31(26,27)20-15/h1-4,10H,5-7H2,(H,19,21)(H,22,23)(H,24,25)/t10-/m0/s1

> <INCHI_KEY>
MDYIGSPVMWSFEZ-JTQLQIEISA-N

> <FORMULA>
C18H14N2O9S2

> <MOLECULAR_WEIGHT>
466.442

> <EXACT_MASS>
466.014071436

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9994798657005732

> <JCHEM_AVERAGE_POLARIZABILITY>
43.09342633505492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-2-(carboxyformamido)-7-{[(1,1-dioxo-1lambda6,2-benzothiazol-3-yl)oxy]methyl}-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
2.2900596576666663

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7413950477844136

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8820362243305857

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3291893864632203

> <JCHEM_POLAR_SURFACE_AREA>
168.66

> <JCHEM_REFRACTIVITY>
106.067

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02827

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01119

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-(1,1-Dioxo-1h-Benzo[D]Isothiazol-3-Yloxymethyl)-2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid

$$$$