18719622
  -OEChem-10051721203D

 29 31  0     0  0  0  0  0  0999 V2000
   -3.2209   -2.1932    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    0.0689   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    2.1494    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829   -0.3262    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    1.1512   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    1.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    0.0041   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205   -1.3692   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -0.2166   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725   -1.2517   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405    2.4285   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350   -2.6289   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375    3.5581    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -2.7322   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    3.3652    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398   -1.5590    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713   -0.9923   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972   -0.5008   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -2.1821   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    2.6019   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -3.5398   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    0.9911   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658    4.5533    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -3.6977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    4.2092    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248   -1.5731    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    0.1168   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0857    0.0880    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5827   -1.3527   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08440

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$