1298
  Mrv0541 02231215222D          

 20 21  0  0  0  0            999 V2000
    3.7935    0.9818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.1433    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  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01298

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1C=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)

> <INCHI_KEY>
SIBQAECNSSQUOD-UHFFFAOYSA-N

> <FORMULA>
C12H14N4O3S

> <MOLECULAR_WEIGHT>
294.33

> <EXACT_MASS>
294.078661024

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0002652414674299001

> <JCHEM_AVERAGE_POLARIZABILITY>
29.390072288510083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(1-ethyl-2-oxo-1,2-dihydropyrimidin-4-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.05499847633333288

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.55258779894116

> <JCHEM_PKA_STRONGEST_BASIC>
2.1717559647358744

> <JCHEM_POLAR_SURFACE_AREA>
104.86

> <JCHEM_REFRACTIVITY>
75.488

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01298

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfacytine

> <SYNONYMS>
1-ethyl N4-sulfanilylcytosin; 1-ethyl-N-sulfanilylcytosine; Sulfacitina; Sulfacitine; Sulfacitinum; Sulfacytine

> <INTERNATIONAL_BRANDS>
Renoquid

$$$$