168131
  -OEChem-10051719533D

 38 40  0     0  0  0  0  0  0999 V2000
   -1.4067   -1.6096    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.7582   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -0.4818   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    0.7625   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924    1.9413   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    0.6452   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.5616   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991    1.8819   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.7728   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508   -0.4228    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456   -1.6130    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    3.2834    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    3.1704    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026   -0.6557    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -2.9660   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096   -1.7835    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396   -0.4251    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859   -0.7553    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234    1.6893    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -2.5666   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    1.4582   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    4.0171   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477    3.2807   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    3.6581    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    3.1035    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    3.4750   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    3.9868    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -3.1178   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -3.1178    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -3.7290    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399   -2.7801   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3165   -0.2184   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3409   -1.3907    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3291    0.3336    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   -1.7486    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -0.5638   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -0.0306    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  2  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB02310

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN=C2C(=C1)C(C)=C(C)C1=C2[N+](C)=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N2/c1-10-6-14-12(3)13(4)15-7-11(2)9-19(5)17(15)16(14)18-8-10/h6-9H,1-5H3/q+1

> <INCHI_KEY>
FQTUZNACZKILMC-UHFFFAOYSA-N

> <FORMULA>
C17H19N2

> <MOLECULAR_WEIGHT>
251.3462

> <EXACT_MASS>
251.154823618

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0003384270562612

> <JCHEM_AVERAGE_POLARIZABILITY>
30.333258303366765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,5,6,8-pentamethyl-1,10-phenanthrolin-1-ium

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
0.042423122194921906

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
3.5296120782179385

> <JCHEM_POLAR_SURFACE_AREA>
16.77

> <JCHEM_REFRACTIVITY>
80.4703

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$