524
  Mrv0541 02231214452D          

 24 26  0  0  1  0            999 V2000
    7.4202    1.2079    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4202   -0.4819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8355    0.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0050   -1.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331   -0.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  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 17  1  0  0  0  0
  3 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 13 20  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00524

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)

> <INCHI_KEY>
AQCHWTWZEMGIFD-UHFFFAOYSA-N

> <FORMULA>
C16H16ClN3O3S

> <MOLECULAR_WEIGHT>
365.835

> <EXACT_MASS>
365.06008979

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002909842346944585

> <JCHEM_AVERAGE_POLARIZABILITY>
36.382173318301234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.9435805356666664

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.229213202194755

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.535758745183912

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6406409475674728

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
94.5879

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00524

> <SECONDARY_ACCESSION_NUMBERS>
APRD01109

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metolazone

> <SYNONYMS>
2-Methyl-3-o-tolyl-6-sulfamyl-7-chloro-1,2,3,4-tetrahydro-4-quinazolinone; 7-Chloro-1,2,3,4-tetrahydro-2-methyl-3-(2-methylphenyl)-4-oxo-6-quinazolinesulfonamide; 7-Chloro-1,2,3,4-tetrahydro-2-methyl-4-oxo-3-o-tolyl-6-quinazolinesulfonamide; Metolazon; Metolazona; Métolazone; Metolazone; Metolazonum

> <PRODUCTS>
Metolazone; Mykrox Tablets; Zaroxolyn; Zaroxolyn Tab 10mg

> <INTERNATIONAL_BRANDS>
Diulo; Diurem; Metadure; Metenix; Metolaz; Metoral; Metoz; Metozone; Mykrox; Pavedal; Xuret; Zytanix

$$$$