Mrv0541 12101320452D          

 21 22  0  0  0  0            999 V2000
    0.7589    2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    1.6141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    0.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    0.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -0.4484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -0.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -0.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -2.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -3.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    2.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    3.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878    0.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3 20  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06150

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)

> <INCHI_KEY>
ZZORFUFYDOWNEF-UHFFFAOYSA-N

> <FORMULA>
C12H14N4O4S

> <MOLECULAR_WEIGHT>
310.329

> <EXACT_MASS>
310.073575646

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5543205638852353

> <JCHEM_AVERAGE_POLARIZABILITY>
29.59705034803728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.2608333366666664

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.905270667395395

> <JCHEM_PKA_STRONGEST_BASIC>
1.9946365994922286

> <JCHEM_POLAR_SURFACE_AREA>
116.43

> <JCHEM_REFRACTIVITY>
77.75430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06150

> <DRUG_GROUPS>
approved; vet_approved; withdrawn

> <GENERIC_NAME>
Sulfadimethoxine

> <SYNONYMS>
2,4-dimethoxy-6-sulfanilamido-1,3-diazine; 2,6-dimethoxy-4-(p-aminobenzenesulfonamido)pyrimidine; 2,6-dimethoxy-4-sulfanilamidopyrimidine; 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide; 6-sulfanilamido-2,4-dimethoxypyrimidine; N(1)-(2,6-Dimethoxy-4-pyrimidinyl)sulfanilamide; Sulfadimethoxine; Sulfadimethoxinum; Sulfadimethoxydiazine; Sulfadimetoxina; Sulphadimethoxine

> <INTERNATIONAL_BRANDS>
Abcid; Agribon

> <SALTS>
Sulfadimethoxine sodium

$$$$