384
  Mrv0541 02231214382D          

 19 21  0  0  0  0            999 V2000
    4.5079   -0.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    1.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.0766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503   -1.3255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202    1.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  2  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00384

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)

> <INCHI_KEY>
FNYLWPVRPXGIIP-UHFFFAOYSA-N

> <FORMULA>
C12H11N7

> <MOLECULAR_WEIGHT>
253.2626

> <EXACT_MASS>
253.107593387

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00011154053053842188

> <JCHEM_AVERAGE_POLARIZABILITY>
25.90215754141123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-phenylpteridine-2,4,7-triamine

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.1145714720000002

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.534157164590276

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.876224904751819

> <JCHEM_PKA_STRONGEST_BASIC>
1.8558374088746836

> <JCHEM_POLAR_SURFACE_AREA>
129.62

> <JCHEM_REFRACTIVITY>
75.12590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00384

> <SECONDARY_ACCESSION_NUMBERS>
APRD00079

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Triamterene

> <SYNONYMS>
6-phenylpteridine-2,4,7-triamine; Teridin; Triamteren; Triamterena; Triamtérène; Triamterene; Triamtereno; Triamterenum

> <PRODUCTS>
Apo Triazide; Dyazide; Dyazide Tab; Dyrenium; Dyrenium 100; Dyrenium 50; Maxzide; Maxzide-25; Nu-triazide Tab 50 Mg/25 mg; Penta-triamterene Hctz Tablets; Pro-triazide; Riva-zide 50/25mg Tablets; Teva-triamterene/hctz; Triamterene; Triamterene and Hydrochlorothiazide; Triamterene hydrochlorothiazide

> <INTERNATIONAL_BRANDS>
Diuteren; Dytac; Riyazine; Triteren; Urinis

$$$$