21307
  -OEChem-10051720393D

 29 30  0     0  0  0  0  0  0999 V2000
   -2.3369    1.6023    0.7960 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201   -0.7224   -0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630   -0.6780    1.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    0.2577   -0.2631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929    1.3344    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143    0.6145   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143    0.0591    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166   -0.8774   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -0.1667    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -2.2439   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    0.1960   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144    0.6730   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -0.3392    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    0.6130   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -0.3992    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    0.0769   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000    2.3027    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208    0.7388    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2736    0.5403   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    1.1472   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560   -2.3729   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -3.0123   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -2.4346   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829    0.6635   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    1.0926   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -0.7270    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893    0.9836   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112   -0.8165    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383    0.0301   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04657

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(SCCO1)C(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

> <INCHI_KEY>
GYSSRZJIHXQEHQ-UHFFFAOYSA-N

> <FORMULA>
C12H13NO2S

> <MOLECULAR_WEIGHT>
235.302

> <EXACT_MASS>
235.066699355

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.704348407248996e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
24.8500583388456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.5126589993333335

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.243224638432908

> <JCHEM_PKA_STRONGEST_BASIC>
-2.125282844764014

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
69.09630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$