Mrv1909 05031922202D          

 34 36  0  0  0  0            999 V2000
   -0.7145   -1.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4301    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02480

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(N([H])[H])=C2N=C(C(=NC2=N1)N([H])[H])C1=C([H])C([H])=C(OS(O)(=O)=O)C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N7O4S/c13-9-7(5-1-3-6(4-2-5)23-24(20,21)22)16-8-10(14)18-12(15)19-11(8)17-9/h1-4H,(H,20,21,22)(H6,13,14,15,17,18,19)

> <INCHI_KEY>
UGLZTFAGJYBEIZ-UHFFFAOYSA-N

> <FORMULA>
C12H11N7O4S

> <MOLECULAR_WEIGHT>
349.33

> <EXACT_MASS>
349.059323036

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
32.62814427050908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(2,4,7-triaminopteridin-6-yl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-2.658718462494263

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.876348637229595

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0365661759804157

> <JCHEM_PKA_STRONGEST_BASIC>
1.856523265681267

> <JCHEM_POLAR_SURFACE_AREA>
193.21999999999997

> <JCHEM_REFRACTIVITY>
87.09859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-hydroxytriamterene sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02480

> <NAME>
4'-OH-triamterene sulfate

> <UNII>
7634CQ9ZJD

$$$$