444765
  -OEChem-10051720093D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.1705   -1.6674   -0.0135 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -1.5168    0.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    2.6969    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    3.1018    0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947   -2.0031   -0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122   -1.1584   -0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    1.0109    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    0.1867    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    0.1650    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    0.7577    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058   -1.2047   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3736   -0.3024   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    0.8469    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -2.1863   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -0.0309   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    2.2775    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -0.7872   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877   -0.1860   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515    1.0970    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    1.6159   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3830    0.0503   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3346   -0.5148   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -2.6049   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -3.0068    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    1.1599    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    3.6757    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260   -0.8017   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03102

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$