PXX
  Mrv0541 02241214062D          

 18 20  0  0  0  0            999 V2000
    0.8283    2.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    1.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    1.1332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -1.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -1.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467   -0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08440

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=C2C=CC=NC2=C2N=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N3O/c1-9(18)17-12-8-10-4-2-6-15-13(10)14-11(12)5-3-7-16-14/h2-8H,1H3,(H,17,18)

> <INCHI_KEY>
AAJXINSCZMZERD-UHFFFAOYSA-N

> <FORMULA>
C14H11N3O

> <MOLECULAR_WEIGHT>
237.2566

> <EXACT_MASS>
237.090211989

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0043327978473249274

> <JCHEM_AVERAGE_POLARIZABILITY>
25.071221671762764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1,10-phenanthrolin-5-yl)acetamide

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.5262654940000002

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.534531572643317

> <JCHEM_PKA_STRONGEST_BASIC>
4.638669396049469

> <JCHEM_POLAR_SURFACE_AREA>
54.88

> <JCHEM_REFRACTIVITY>
68.7636

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08440

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-1,10-phenanthrolin-5-ylacetamide

$$$$