9HP
  Mrv0541 02231217042D          

 21 24  0  0  0  0            999 V2000
    1.2810   -0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   -1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    0.0128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -1.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    2.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  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
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03623

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C1=CC2=C(C=CC3=C2C=NC=C3)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12N2O/c21-15-4-1-12(2-5-15)14-9-16-17-11-19-8-7-13(17)3-6-18(16)20-10-14/h1-11,21H

> <INCHI_KEY>
IUSSGTWHFMSCOY-UHFFFAOYSA-N

> <FORMULA>
C18H12N2O

> <MOLECULAR_WEIGHT>
272.3007

> <EXACT_MASS>
272.094963016

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.007264649684398725

> <JCHEM_AVERAGE_POLARIZABILITY>
29.607139622473614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,7-phenanthrolin-9-yl)phenol

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.2463648413333344

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.772547172332796

> <JCHEM_PKA_STRONGEST_BASIC>
4.954386829769867

> <JCHEM_POLAR_SURFACE_AREA>
46.010000000000005

> <JCHEM_REFRACTIVITY>
81.3897

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03623

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00358

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-(4-Hydroxyphenyl)-2,7-Phenanthroline

$$$$