909
  Mrv0541 02231215052D          

 14 15  0  0  0  0            999 V2000
    4.9232    0.8180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    1.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934    0.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.8003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    0.9881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2128    0.0000 C   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  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  5  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2928

> <DATABASE_NAME>
t3db

> <SMILES>
NS(=O)(=O)CC1=NOC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)

> <INCHI_KEY>
UBQNRHZMVUUOMG-UHFFFAOYSA-N

> <FORMULA>
C8H8N2O3S

> <MOLECULAR_WEIGHT>
212.226

> <EXACT_MASS>
212.025562822

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.479884394972984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-benzoxazol-3-ylmethanesulfonamide

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.1106864246666666

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.835940037486687

> <JCHEM_PKA_STRONGEST_BASIC>
-1.761405576584465

> <JCHEM_POLAR_SURFACE_AREA>
86.19

> <JCHEM_REFRACTIVITY>
50.2984

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zonisamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2928

> <NAME>
Zonisamide

> <CAS>
68291-97-4

> <SYNONYMS>
1,2-Benzisoxazole-3-methanesulfonamide; 3-(Sulfamoylmethyl)-1,2-benzisoxazole; Benzo[D]isoxazol-3-yl-methanesulfonamide; Exceglan; Excegram; Excegran; Zonegran; Zonisamida; Zonisamidum

> <TYPES>
Organic Compound; Amide; Drug; Anticonvulsant; Antioxidant; Metabolite; Synthetic Compound

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