
 CHEMBL76107

 42 43  0  0  0  0  0  0  0  0999 V2000
   13.5354    6.6606   -7.1652 C   0  0  0  0  0
   12.8099    6.9816   -5.8575 C   0  0  0  0  0
   12.5868    8.4927   -5.7489 C   0  0  0  0  0
   11.4609    6.2453   -5.7378 C   0  0  0  0  0
   11.5333    4.7123   -5.7964 C   0  0  0  0  0
   12.3427    4.0804   -4.6633 C   0  0  0  0  0
   11.6965    4.3716   -3.4228 O   0  0  0  0  0
   12.3341    3.8990   -2.3181 C   0  0  0  0  0
   13.6068    3.5083   -2.4222 N   0  0  0  0  0
   14.0315    3.0335   -0.8827 S   0  0  0  0  0
   12.5982    3.3105   -0.0794 N   0  0  0  0  0
   11.7431    3.7986   -0.9940 C   0  0  0  0  0
   10.3812    4.1459   -0.6473 C   0  0  0  0  0
    9.6397    5.0997   -1.2445 C   0  0  0  0  0
    8.2336    5.4065   -0.8098 C   0  0  0  0  0
    7.8474    4.7251    0.5134 C   0  0  0  0  0
    8.3409    3.3477    0.6480 N   0  0  0  0  0
    9.8134    3.3187    0.4999 C   0  0  0  0  0
    7.6879    2.4311   -0.2844 C   0  0  0  0  0
   13.8397    5.6102   -7.2035 H   0  0  0  0  0
   14.4444    7.2640   -7.2650 H   0  0  0  0  0
   12.8987    6.8644   -8.0328 H   0  0  0  0  0
   13.4582    6.6892   -5.0233 H   0  0  0  0  0
   11.9477    8.8605   -6.5589 H   0  0  0  0  0
   13.5394    9.0314   -5.7982 H   0  0  0  0  0
   12.1100    8.7476   -4.7965 H   0  0  0  0  0
   10.7970    6.5825   -6.5446 H   0  0  0  0  0
   10.9736    6.5420   -4.8004 H   0  0  0  0  0
   11.9400    4.3899   -6.7608 H   0  0  0  0  0
   10.5049    4.3325   -5.7447 H   0  0  0  0  0
   13.3679    4.4664   -4.6843 H   0  0  0  0  0
   12.3672    2.9936   -4.8134 H   0  0  0  0  0
   10.0328    5.6965   -2.0620 H   0  0  0  0  0
    8.1198    6.4909   -0.6972 H   0  0  0  0  0
    7.5494    5.0919   -1.6067 H   0  0  0  0  0
    8.2497    5.3159    1.3476 H   0  0  0  0  0
    6.7579    4.7535    0.6390 H   0  0  0  0  0
   10.1332    2.2708    0.4213 H   0  0  0  0  0
   10.2444    3.6946    1.4383 H   0  0  0  0  0
    6.6014    2.4529   -0.1433 H   0  0  0  0  0
    8.0038    1.4004   -0.0867 H   0  0  0  0  0
    7.9010    2.6538   -1.3350 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL76107

>  <PubChem CID>
18920296

>  <Formula>
C14H23N3OS

>  <Molecular Weight>
281.418000

>  <IUPAC Name>
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(4-methylpentoxy)-1,2,5-thiadiazole

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CCCOC1=NSN=C1C2=CCCN(C2)C

>  <Isomeric SMILES>
CC(C)CCCOC1=NSN=C1C2=CCCN(C2)C

>  <InChI Std. ID>
InChI=1S/C14H23N3OS/c1-11(2)6-5-9-18-14-13(15-19-16-14)12-7-4-8-17(3)10-12/h7,11H,4-6,8-10H2,1-3H3

>  <InChI Key>
BBFYFLUXOWMIDL-UHFFFAOYSA-N

