
 CHEMBL272359

 41 42  0  0  0  0  0  0  0  0999 V2000
    0.3128    5.5915    0.6423 C   0  0  0  0  0
    1.7080    5.9883    0.7750 N   0  0  0  0  0
    2.6036    4.8578    0.5311 C   0  0  0  0  0
    4.0556    5.3146    0.6847 C   0  0  0  0  0
    5.0316    4.1715    0.4106 C   0  0  0  0  0
    6.4815    4.6281    0.5592 C   0  0  0  0  0
    7.3260    3.5103    0.2759 O   0  0  0  0  0
    8.6594    3.7419    0.4199 C   0  0  0  0  0
    9.0657    4.9721    0.7458 N   0  0  0  0  0
   10.7239    4.8682    0.8227 S   0  0  0  0  0
   10.9363    3.2595    0.4557 N   0  0  0  0  0
    9.7107    2.7481    0.2417 C   0  0  0  0  0
    9.5297    1.3498   -0.1141 C   0  0  0  0  0
    8.3645    0.6718   -0.1165 C   0  0  0  0  0
    8.2905   -0.7890   -0.4629 C   0  0  0  0  0
    9.6623   -1.4774   -0.4683 C   0  0  0  0  0
   10.6423   -0.6563   -1.1859 N   0  0  0  0  0
   10.8275    0.6441   -0.5009 C   0  0  0  0  0
   11.9216   -1.3524   -1.3073 C   0  0  0  0  0
   -0.3306    6.4601    0.8134 H   0  0  0  0  0
    0.0430    4.8230    1.3738 H   0  0  0  0  0
    0.1007    5.2185   -0.3649 H   0  0  0  0  0
    1.8655    6.3553    1.7133 H   0  0  0  0  0
    2.4497    4.4707   -0.4832 H   0  0  0  0  0
    2.3963    4.0476    1.2405 H   0  0  0  0  0
    4.2190    5.6981    1.7000 H   0  0  0  0  0
    4.2590    6.1407   -0.0086 H   0  0  0  0  0
    4.8778    3.7729   -0.5998 H   0  0  0  0  0
    4.8418    3.3362    1.0964 H   0  0  0  0  0
    6.6434    4.9784    1.5867 H   0  0  0  0  0
    6.6818    5.4410   -0.1499 H   0  0  0  0  0
    7.4216    1.1403    0.1401 H   0  0  0  0  0
    7.6414   -1.2981    0.2587 H   0  0  0  0  0
    7.8191   -0.8859   -1.4487 H   0  0  0  0  0
    9.9900   -1.6649    0.5632 H   0  0  0  0  0
    9.5524   -2.4544   -0.9549 H   0  0  0  0  0
   11.4004    1.2812   -1.1873 H   0  0  0  0  0
   11.4252    0.5051    0.4114 H   0  0  0  0  0
   11.7990   -2.2845   -1.8697 H   0  0  0  0  0
   12.3569   -1.5954   -0.3310 H   0  0  0  0  0
   12.6416   -0.7420   -1.8635 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
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  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 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL272359

>  <PubChem CID>
44456521

>  <Formula>
C13H22N4OS

>  <Molecular Weight>
282.406000

>  <IUPAC Name>
N-methyl-4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]butan-1-amine

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CNCCCCOC1=NSN=C1C2=CCCN(C2)C

>  <Isomeric SMILES>
CNCCCCOC1=NSN=C1C2=CCCN(C2)C

>  <InChI Std. ID>
InChI=1S/C13H22N4OS/c1-14-7-3-4-9-18-13-12(15-19-16-13)11-6-5-8-17(2)10-11/h6,14H,3-5,7-10H2,1-2H3

>  <InChI Key>
AIRVTGNRJJSEIN-UHFFFAOYSA-N

