60809
  -OEChem-05201911193D

 42 43  0     1  0  0  0  0  0999 V2000
    1.3623   -3.6037   -0.0425 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -0.4982   -0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    1.5806    0.6890 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.4883   -2.3649   -0.1567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -2.7148    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    2.4253   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    0.1842    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    2.4652   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    0.0557   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    1.1204   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502   -0.1838    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.2430    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    0.9901    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -1.2506   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881    1.6487    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -0.9587    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946    0.5649    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -1.4598   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7325    1.7564    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    3.4521   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020    2.0550   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -0.2863   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -0.3621    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835    3.1437   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    2.8699   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    1.0566   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909   -0.8793   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922   -0.7338    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318    0.8139   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255    0.9222    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0837    1.6976    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2008    1.5268   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7511    2.6767    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988    1.3014    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6207    1.0406    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -1.5117    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -1.6070   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9475    0.0789    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0440   -0.1694   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6260    2.2415   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5268    2.4988    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7724    1.4321    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15357

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCOC1=NSN=C1C1=CCCN(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3

> <INCHI_KEY>
JOLJIIDDOBNFHW-UHFFFAOYSA-N

> <FORMULA>
C14H23N3OS

> <MOLECULAR_WEIGHT>
281.42

> <EXACT_MASS>
281.156183547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.5535461986337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.768544550666667

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.696646764982575

> <JCHEM_POLAR_SURFACE_AREA>
38.25000000000001

> <JCHEM_REFRACTIVITY>
81.7262

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
1

$$$$