162951
  -OEChem-05031918203D

 35 37  0     0  0  0  0  0  0999 V2000
   -5.8531    0.1327   -0.0026 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271   -1.0658   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2708   -0.6635    0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6764    0.9488    1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8358    0.7508   -1.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -0.7256    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    1.8807   -0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613    1.1165   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    2.6768   -0.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1466   -1.2319    0.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -2.7911    0.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777    0.3446    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -0.0428   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    0.3142   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -0.4454    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577    1.6023   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    0.8645   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -0.2183   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -0.2127    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080   -0.7314   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316   -0.5622   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -0.5567    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   -1.4441    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4952    0.0595    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674   -0.0906   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   -0.0807    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511   -0.6985   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -0.6887    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    3.6098   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    2.5520   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -3.5117   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -2.9975   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5423   -0.4169    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869    1.3068    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3785   -1.4430   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2 20  1  0  0  0  0
  3 35  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  8 24  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  2  0  0  0  0
 11 23  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 24  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  2  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 22  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02480

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UGLZTFAGJYBEIZ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$