1325
  Mrv0541 02231215232D          

 18 19  0  0  1  0            999 V2000
    6.7049    1.0624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7049   -0.6272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -1.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    0.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896   -1.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.0425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.1949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4176   -1.0425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01325

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)

> <INCHI_KEY>
AGMMTXLNIQSRCG-UHFFFAOYSA-N

> <FORMULA>
C10H12ClN3O3S

> <MOLECULAR_WEIGHT>
289.739

> <EXACT_MASS>
289.028789662

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0027631014189004625

> <JCHEM_AVERAGE_POLARIZABILITY>
27.298896266392735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-2-ethyl-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.1853977600000003

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.753212493865133

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.557680443675086

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9681634904036244

> <JCHEM_POLAR_SURFACE_AREA>
101.28999999999999

> <JCHEM_REFRACTIVITY>
69.34120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01325

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Quinethazone

> <SYNONYMS>
Chinetazone; Quinetazona; Quinethazon; Quinethazone; Quinethazonum

> <INTERNATIONAL_BRANDS>
Aquamox; Hydromox; Idrokin

$$$$