12894
  Mrv0541 02241214202D          

 18 19  0  0  0  0            999 V2000
    2.4751    0.2863    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    2.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.1113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    1.1883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    1.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    3.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    1.7151    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  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08798

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)

> <INCHI_KEY>
CYFLXLSBHQBMFT-UHFFFAOYSA-N

> <FORMULA>
C11H13N3O3S

> <MOLECULAR_WEIGHT>
267.304

> <EXACT_MASS>
267.067761987

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6083757022239532

> <JCHEM_AVERAGE_POLARIZABILITY>
27.444221094065718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.5890580276666666

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.808689436128983

> <JCHEM_PKA_STRONGEST_BASIC>
1.935602726549716

> <JCHEM_POLAR_SURFACE_AREA>
98.22

> <JCHEM_REFRACTIVITY>
67.51450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08798

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulfamoxole

> <SYNONYMS>
2-(p-Aminobenzenesulfonamido)-4,5-dimethyloxazole; 2-(p-Aminobenzolsulfonamido)-4,5-dimethyloxazol; 4-Amino-N-(4,5-dimethyl-2-oxazolyl)benzenesulfonamide; 4,5-Dimethyl-2-sulfanilamidooxazole; N(sup 1)-(4,5-Dimethyl-2-oxazolyl)sulfanilamide; N1-(4,5-Dimethyl-2-oxazolyl)sulfanilamide; Oxasulfa; p-Aminobenzenesulfonyl-2-amino-4,5-dimethyloxazole; Sulfadimethyloxazole; Sulfamoxol; Sulfamoxole; Sulfamoxolum; Sulphamoxole

> <INTERNATIONAL_BRANDS>
Sulfmidil; Sulfuno

$$$$