1123
  Mrv0541 02231215162D          

 16 18  0  0  0  0            999 V2000
    4.8066    0.5507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027    0.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    0.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925   -0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206   -0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066   -1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005   -1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125   -1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183    0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01123

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2

> <INCHI_KEY>
WDVSHHCDHLJJJR-UHFFFAOYSA-N

> <FORMULA>
C13H11N3

> <MOLECULAR_WEIGHT>
209.2465

> <EXACT_MASS>
209.095297367

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9545243215380034

> <JCHEM_AVERAGE_POLARIZABILITY>
23.17377410285681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
acridine-3,6-diamine

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.848375645666667

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.321880956254631

> <JCHEM_POLAR_SURFACE_AREA>
64.92999999999999

> <JCHEM_REFRACTIVITY>
65.45830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01123

> <SECONDARY_ACCESSION_NUMBERS>
APRD00535

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Proflavine

> <SYNONYMS>
2,8-Diaminoacridine; 3,6-acridinediamine; 3,6-diaminoacridine; Diaminoacridine; Proflavin; Proflavina; Proflavine; Proflavinum

> <PRODUCTS>
Kerr 100 Triple Dye Dispos-A; Perineze Triple Dye; Triple Dye

> <SALTS>
Proflavine hemisulfate

$$$$