3MS
  Mrv0541 02241213102D          

 33 36  0  0  0  0            999 V2000
   -1.9667    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -3.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    4.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -3.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    3.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    3.5729    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943    3.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    2.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.2729    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -0.1396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614    1.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    1.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -1.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -1.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -0.9646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516   -0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -2.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -3.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 30  1  0  0  0  0
  2  5  2  0  0  0  0
  2 16  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  2  0  0  0  0
  4 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 24  1  0  0  0  0
  6 29  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07062

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CCN1N2C=CC=C2C(O)=C(C1=O)C1=NC2=C(C=C(NS(C)(=O)=O)C=C2)S(=O)(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h4-7,9,11-12,22,26H,8,10H2,1-3H3,(H,21,23)

> <INCHI_KEY>
FTVCONULIKITPZ-UHFFFAOYSA-N

> <FORMULA>
C20H23N5O6S2

> <MOLECULAR_WEIGHT>
493.557

> <EXACT_MASS>
493.108974873

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.356388574202374

> <JCHEM_AVERAGE_POLARIZABILITY>
50.02201285104801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1H,2H-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-2H-1lambda6,2,4-benzothiadiazin-7-yl}methanesulfonamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
-0.10564923599999887

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.228320480645597

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.412862530097681

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6927647019980869

> <JCHEM_POLAR_SURFACE_AREA>
150.17000000000002

> <JCHEM_REFRACTIVITY>
125.12349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07062

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{3-[4-Hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide

$$$$