
 CHEMBL3342279

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.7194    3.5805   -0.1299 C   0  0  0  0  0
    4.5062    5.0469    0.2303 C   0  0  0  0  0
    3.3176    5.5483   -0.3773 O   0  0  0  0  0
    2.1488    4.8507    0.0509 C   0  0  0  0  0
    2.2358    3.3749   -0.3229 C   0  0  0  0  0
    3.5041    2.7123    0.2440 C   0  0  0  0  0
    3.4510    2.4919    1.7693 C   0  0  0  0  0
    2.2147    1.2290    2.2409 S   0  0  0  0  0
    2.3894    1.2635    4.0146 C   0  0  0  0  0
    2.9548    2.3516    4.5817 N   0  0  0  0  0
    3.0641    2.3653    5.9333 C   0  0  0  0  0
    2.6593    1.3202    6.7520 C   0  0  0  0  0
    2.0621    0.2124    6.1517 C   0  0  0  0  0
    1.9213    0.1871    4.7622 C   0  0  0  0  0
    2.8693    1.4429    8.2120 C   0  0  0  0  0
    2.7711    2.5555    8.7136 O   0  0  0  0  0
    3.2179    0.2689    8.8548 N   0  0  0  0  0
    3.5094    0.1077   10.2264 C   0  0  0  0  0
    3.3284    1.1107   11.1847 C   0  0  0  0  0
    3.6596    0.8792   12.5239 C   0  0  0  0  0
    4.1687   -0.3549   12.9027 C   0  0  0  0  0
    4.3456   -1.3675   11.9703 C   0  0  0  0  0
    4.0114   -1.1376   10.6329 C   0  0  0  0  0
    4.4931   -0.5730   14.1845 F   0  0  0  0  0
    4.8655    3.5087   -1.2157 H   0  0  0  0  0
    5.6328    3.2022    0.3423 H   0  0  0  0  0
    5.3451    5.6432   -0.1430 H   0  0  0  0  0
    4.4567    5.1988    1.3142 H   0  0  0  0  0
    2.0090    4.9947    1.1278 H   0  0  0  0  0
    1.2898    5.3074   -0.4510 H   0  0  0  0  0
    1.3267    2.8526   -0.0101 H   0  0  0  0  0
    2.2810    3.3009   -1.4175 H   0  0  0  0  0
    3.6349    1.7350   -0.2401 H   0  0  0  0  0
    3.2248    3.4290    2.2853 H   0  0  0  0  0
    4.4280    2.1413    2.1214 H   0  0  0  0  0
    3.5128    3.2653    6.3479 H   0  0  0  0  0
    1.6777   -0.6144    6.7417 H   0  0  0  0  0
    1.4497   -0.6620    4.2765 H   0  0  0  0  0
    3.3864   -0.5445    8.2761 H   0  0  0  0  0
    2.9275    2.0853   10.9249 H   0  0  0  0  0
    3.5234    1.6582   13.2666 H   0  0  0  0  0
    4.7453   -2.3251   12.2870 H   0  0  0  0  0
    4.1626   -1.9402    9.9161 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342279

>  <PubChem CID>
46896681

>  <Formula>
C18H19FN2O2S

>  <Molecular Weight>
346.420000

>  <IUPAC Name>
N-(4-fluorophenyl)-6-(oxan-4-ylmethylsulfanyl)pyridine-3-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1COCCC1CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F

>  <Isomeric SMILES>
C1COCCC1CSC2=NC=C(C=C2)C(=O)NC3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C18H19FN2O2S/c19-15-2-4-16(5-3-15)21-18(22)14-1-6-17(20-11-14)24-12-13-7-9-23-10-8-13/h1-6,11,13H,7-10,12H2,(H,21,22)

>  <InChI Key>
BRBBPFBOWPYCAY-UHFFFAOYSA-N

