888
  Mrv0541 02241213192D          

 29 32  0  0  0  0            999 V2000
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   -1.8368   -2.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -3.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657   -2.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657   -1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -0.7201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -0.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223   -1.5451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066    0.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4501    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3066   -1.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    0.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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 25 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07275

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CCN1C(=O)C(C2=NS(=O)(=O)C3=CC=CC=C3N2)=C(O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23)

> <INCHI_KEY>
MQFPIRFODWNQIO-UHFFFAOYSA-N

> <FORMULA>
C21H21N3O4S

> <MOLECULAR_WEIGHT>
411.474

> <EXACT_MASS>
411.125276865

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7809572255411842

> <JCHEM_AVERAGE_POLARIZABILITY>
43.26850405580507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydroquinolin-3-yl]-4H-1lambda6,2,4-benzothiadiazine-1,1-dione

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.5256102023333336

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.178981349775224

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.46453782439667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.208299623952159

> <JCHEM_POLAR_SURFACE_AREA>
99.07

> <JCHEM_REFRACTIVITY>
112.1762

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07275

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one

$$$$