Mrv1909 02202017202D          

 18 19  0  0  0  0            999 V2000
   -0.1929    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -1.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -1.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    2.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377   -2.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334   -1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -3.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    1.1706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045    0.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -0.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603    1.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -0.2504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    3.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  2  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00016

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET00016

> <NAME>
5-Hydroxysulfamethoxazole

$$$$