7047
  -OEChem-09082316053D

 17 18  0     0  0  0  0  0  0999 V2000
    1.1893    1.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231   -0.6838   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486    0.6942    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -2.4818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -2.4779   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    2.4691   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -1.2247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    1.2553   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -1.1958   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    1.2997    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18050

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1=CC2=CC=CN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H

> <INCHI_KEY>
SMWDFEZZVXVKRB-UHFFFAOYSA-N

> <FORMULA>
C9H7N

> <MOLECULAR_WEIGHT>
129.162

> <EXACT_MASS>
129.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999874916962314

> <JCHEM_AVERAGE_POLARIZABILITY>
13.946242598310159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
quinoline

> <JCHEM_LOGP>
2.1309004713333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.902796147983031

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.979299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cinch

> <JCHEM_VEBER_RULE>
1

$$$$