441074
  -OEChem-10051719253D

 48 51  0     1  0  0  0  0  0999 V2000
   -0.6254    1.3884   -2.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -3.0505   -0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556    0.6475    0.9883 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.0434    2.3993    0.5965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    0.0512   -0.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7374    1.1685   -0.4028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0331    0.6940   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -1.2118    0.5230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1160    1.0520    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -0.8221    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464    1.2717    1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    0.8277   -1.2264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2463   -2.3507   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    1.3461   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339   -3.5333   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    0.4958   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    2.7075   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    1.0745    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -0.8910   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    3.1813    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    0.2334    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -1.7086   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445   -1.1454    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858   -3.8255    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407   -0.1815   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    2.2638   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   -0.0092   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381    1.5568   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549   -1.5254    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321    0.6738    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    2.0040    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -1.1867    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804   -1.3264    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556    2.3458    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    0.8633    2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -0.2437   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952   -2.2186   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    1.2957   -2.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7641   -4.3213   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -3.7376    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    3.4015   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -1.3939   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    4.2402    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    0.6513    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -1.7160    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852   -3.5483   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651   -4.8696   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404   -3.7765    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 38  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00908

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1

> <INCHI_KEY>
LOUPRKONTZGTKE-LHHVKLHASA-N

> <FORMULA>
C20H24N2O2

> <MOLECULAR_WEIGHT>
324.4168

> <EXACT_MASS>
324.183778022

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9941448282126641

> <JCHEM_AVERAGE_POLARIZABILITY>
35.637860532780316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.513463950666668

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.892048067691276

> <JCHEM_PKA_STRONGEST_BASIC>
9.045547511829296

> <JCHEM_POLAR_SURFACE_AREA>
45.59

> <JCHEM_REFRACTIVITY>
94.6936

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$