10335611
  -OEChem-04102013513D

 34 35  0     0  0  0  0  0  0999 V2000
    0.8056   -2.4111   -0.2764 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -3.7378    0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -2.2846   -1.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    1.0895   -1.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    3.5105    0.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075    2.2208   -1.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -1.5157    0.6786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236    0.6160    0.5678 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    0.0254   -1.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -1.5196   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -0.4664   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -1.8609    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403   -0.0957    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -0.4200    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    0.2457   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086   -1.1490    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    0.2996    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670    1.2430    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419    2.3307    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7208    1.6933   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0396    2.1863    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865   -1.8438    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.1812   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -2.6729    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772    1.0482   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   -1.4249    2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    0.1627    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898    0.3063    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7777    2.1010    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    2.5346   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7857    1.3891    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3836    3.0429   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9217    2.4950    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607    3.7681   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  2  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01048

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C(C)=O)C1=CC=C(C=C1)S(=O)(=O)N([H])C1=NOC(CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O5S/c1-8(17)13-9-2-4-11(5-3-9)21(18,19)15-12-6-10(7-16)20-14-12/h2-6,16H,7H2,1H3,(H,13,17)(H,14,15)

> <INCHI_KEY>
YKWZTWOYFWCVKH-UHFFFAOYSA-N

> <FORMULA>
C12H13N3O5S

> <MOLECULAR_WEIGHT>
311.314

> <EXACT_MASS>
311.057591231

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.10495912615762402

> <JCHEM_AVERAGE_POLARIZABILITY>
30.439564639683795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)acetamide

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-0.1897242466666666

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.129459348710265

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.851790739609739

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9285687937406498

> <JCHEM_POLAR_SURFACE_AREA>
121.53000000000002

> <JCHEM_REFRACTIVITY>
76.20210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$