OPA
  Mrv0541 02231216412D          

 18 19  0  0  0  0            999 V2000
    2.2933   -0.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644    0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.8445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    1.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    1.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -0.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -1.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -0.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -1.6060    0.0000 O   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
  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  1  0  0  0  0
 10 12  2  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  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03102

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(=O)NC1=C(C(O)=O)C2=C(COCC2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO6S/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
SNNOZMNTPOIDSI-UHFFFAOYSA-N

> <FORMULA>
C10H9NO6S

> <MOLECULAR_WEIGHT>
271.247

> <EXACT_MASS>
271.015057715

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9994794505080549

> <JCHEM_AVERAGE_POLARIZABILITY>
24.5526744904701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(carboxyformamido)-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
1.4726758236666666

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7415190049037794

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8365789798735814

> <JCHEM_PKA_STRONGEST_BASIC>
-4.158918375375704

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
60.898600000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03102

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02439

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid

$$$$