2PD
  Mrv0541 02241213072D          

 33 36  0  0  0  0            999 V2000
    1.7011    2.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    1.7899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    2.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    1.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432    1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    1.3774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    0.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -1.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726    0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726    1.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    0.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015    0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -0.6851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -2.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -3.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -2.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -3.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -3.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06974

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C2N=C(NS(=O)(=O)C2=C1)C1=C(O)C(=NN(CCC(C)C)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26)

> <INCHI_KEY>
HTTWNUWLEOXVKB-UHFFFAOYSA-N

> <FORMULA>
C23H24N4O5S

> <MOLECULAR_WEIGHT>
468.525

> <EXACT_MASS>
468.146740588

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5171599517812705

> <JCHEM_AVERAGE_POLARIZABILITY>
49.19026872780822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl]-7-methoxy-2H-1lambda6,2,4-benzothiadiazine-1,1-dione

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.1294009190000005

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.8445515899912115

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.012492506212828

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8144572179611937

> <JCHEM_POLAR_SURFACE_AREA>
120.66

> <JCHEM_REFRACTIVITY>
126.35289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06974

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one

$$$$