10355717
  -OEChem-02202012203D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.7403   -1.9636   -0.0995 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    0.2700   -1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699   -3.0680    0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -2.1522   -1.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    2.4734    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -1.3841    0.8203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -0.4107   -0.9949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281    2.6975    0.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229   -0.5946   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.6864    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472    0.3913   -1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -0.4870    0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588   -0.2203    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    1.4848   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289    0.6063    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    1.5923    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776    0.3771    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    1.0743    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132   -1.6315    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213    0.3309   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -1.2394    1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191   -0.3001    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    2.2470   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568    0.6796    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    0.6936    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590    0.9476   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732    3.4131   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1100    2.7763    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    2.8242   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00016

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O4S/c11-7-1-3-9(4-2-7)18(15,16)13-10-5-8(6-14)17-12-10/h1-5,14H,6,11H2,(H,12,13)

> <INCHI_KEY>
CECJOLRUXWTJHV-UHFFFAOYSA-N

> <FORMULA>
C10H11N3O4S

> <MOLECULAR_WEIGHT>
269.277

> <EXACT_MASS>
269.047026545

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0702555299711796

> <JCHEM_AVERAGE_POLARIZABILITY>
25.988123354263582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-[5-(hydroxymethyl)-1,2-oxazol-3-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-0.2563605679999999

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.21372847421808

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.121098308167176

> <JCHEM_PKA_STRONGEST_BASIC>
1.9432149276831687

> <JCHEM_POLAR_SURFACE_AREA>
118.44999999999999

> <JCHEM_REFRACTIVITY>
66.03949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-[5-(hydroxymethyl)-1,2-oxazol-3-yl]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$