1299
  Mrv0541 02231215222D          

 21 22  0  0  0  0            999 V2000
    4.5080    0.7755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    0.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    1.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01299

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)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>
PJSFRIWCGOHTNF-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>
-0.8842070641385106

> <JCHEM_AVERAGE_POLARIZABILITY>
30.008576424630796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.5820473146666669

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.117601440781686

> <JCHEM_PKA_STRONGEST_BASIC>
3.440795218301295

> <JCHEM_POLAR_SURFACE_AREA>
116.43

> <JCHEM_REFRACTIVITY>
77.8083

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01299

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sulfadoxine

> <SYNONYMS>
4-Sulfanilamido-5,6-dimethoxypyrimidine; Sulfadoxina; Sulfadoxine; Sulfadoxinum; Sulforthomidine; Sulphadoxine; Sulphormethoxine

> <PRODUCTS>
Fansidar; Fansidar Tablets

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