DPT
  Mrv0541 02231216182D          

 16 18  0  0  0  0            999 V2000
   -0.6095   -1.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970    0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280    0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655    0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405   -1.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  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
M  END
> <DATABASE_ID>
DB02586

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=NC2=C3N=CC=C(C)C3=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3

> <INCHI_KEY>
JIVLDFFWTQYGSR-UHFFFAOYSA-N

> <FORMULA>
C14H12N2

> <MOLECULAR_WEIGHT>
208.2585

> <EXACT_MASS>
208.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.037055230204050306

> <JCHEM_AVERAGE_POLARIZABILITY>
23.496591674102007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7-dimethyl-1,10-phenanthroline

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.3153979053333336

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.58522752858857

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
63.983

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02586

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01261

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,7-Dimethyl-[1,10]Phenanthroline

$$$$