
 CHEMBL168581

 44 45  0  0  0  0  0  0  0  0999 V2000
    1.1877    1.2145   -0.8419 C   0  0  0  0  0
    2.3833    2.0686   -0.4482 C   0  0  0  0  0
    3.6853    1.2663   -0.4923 C   0  0  0  0  0
    4.9032    2.0608   -0.0118 C   0  0  0  0  0
    5.2675    3.2289   -0.9350 C   0  0  0  0  0
    6.4858    4.0073   -0.4355 C   0  0  0  0  0
    7.6127    3.1370   -0.4234 O   0  0  0  0  0
    8.8023    3.6927   -0.0648 C   0  0  0  0  0
    8.9944    5.0005    0.3346 C   0  0  0  0  0
   10.6255    5.3352    0.7156 S   0  0  0  0  0
   11.0906    3.7325    0.3506 C   0  0  0  0  0
   10.0301    2.9390   -0.0502 C   0  0  0  0  0
   10.1980    1.5446   -0.4015 C   0  0  0  0  0
   11.1170    0.7324    0.1579 C   0  0  0  0  0
   11.2618   -0.7068   -0.2494 C   0  0  0  0  0
   10.0951   -1.2122   -1.1110 C   0  0  0  0  0
    9.7455   -0.2257   -2.1413 N   0  0  0  0  0
    9.2780    1.0268   -1.5006 C   0  0  0  0  0
    8.7124   -0.7482   -3.0340 C   0  0  0  0  0
    0.2705    1.8096   -0.8043 H   0  0  0  0  0
    1.0702    0.3653   -0.1618 H   0  0  0  0  0
    1.3011    0.8288   -1.8595 H   0  0  0  0  0
    2.2252    2.4655    0.5615 H   0  0  0  0  0
    2.4374    2.9234   -1.1299 H   0  0  0  0  0
    3.8620    0.9000   -1.5109 H   0  0  0  0  0
    3.5802    0.3813    0.1474 H   0  0  0  0  0
    5.7531    1.3711    0.0527 H   0  0  0  0  0
    4.7212    2.4335    1.0033 H   0  0  0  0  0
    4.4273    3.9258   -1.0196 H   0  0  0  0  0
    5.4767    2.8339   -1.9369 H   0  0  0  0  0
    6.2873    4.3889    0.5734 H   0  0  0  0  0
    6.6626    4.8459   -1.1199 H   0  0  0  0  0
    8.2700    5.7955    0.4303 H   0  0  0  0  0
   12.1318    3.4560    0.4449 H   0  0  0  0  0
   11.7911    1.0863    0.9317 H   0  0  0  0  0
   12.2039   -0.8131   -0.8014 H   0  0  0  0  0
   11.3386   -1.3311    0.6478 H   0  0  0  0  0
   10.3984   -2.1583   -1.5758 H   0  0  0  0  0
    9.2292   -1.4306   -0.4713 H   0  0  0  0  0
    8.2823    0.8601   -1.0702 H   0  0  0  0  0
    9.1912    1.7842   -2.2899 H   0  0  0  0  0
    9.0688   -1.6477   -3.5474 H   0  0  0  0  0
    8.4705   -0.0164   -3.8122 H   0  0  0  0  0
    7.7896   -1.0010   -2.4996 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  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  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  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 34  1  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 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL168581

>  <PubChem CID>
15033733

>  <Formula>
C16H25NOS

>  <Molecular Weight>
279.442000

>  <IUPAC Name>
5-(4-hexoxythiophen-3-yl)-1-methyl-3,6-dihydro-2H-pyridine

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCOC1=CSC=C1C2=CCCN(C2)C

>  <Isomeric SMILES>
CCCCCCOC1=CSC=C1C2=CCCN(C2)C

>  <InChI Std. ID>
InChI=1S/C16H25NOS/c1-3-4-5-6-10-18-16-13-19-12-15(16)14-8-7-9-17(2)11-14/h8,12-13H,3-7,9-11H2,1-2H3

>  <InChI Key>
AXLJCZLRIDNKGM-UHFFFAOYSA-N

