
 CHEMBL1909725

 47 48  0  0  0  0  0  0  0  0999 V2000
    7.4629    9.1680    1.8887 C   0  0  0  0  0
    6.1696    8.7741    2.4892 N   0  0  0  0  0
    5.8823    9.5661    3.7079 C   0  0  0  0  0
    4.8685    8.7350    1.4120 S   0  0  0  0  0
    3.6820    8.3203    2.1190 O   0  0  0  0  0
    4.8950    9.9393    0.6169 O   0  0  0  0  0
    5.3301    7.4735    0.4057 N   0  0  0  0  0
    5.2429    6.1175    0.9841 C   0  0  0  0  0
    5.8092    5.0997   -0.0095 C   0  0  0  0  0
    7.2894    5.2891   -0.3637 C   0  0  0  0  0
    8.2052    5.2137    0.8559 C   0  0  0  0  0
    9.6847    5.2492    0.4651 C   0  0  0  0  0
   10.5222    5.3339    1.6513 N   0  0  0  0  0
   10.6143    4.2548    2.4635 C   0  0  0  0  0
   10.3978    3.0134    2.0972 N   0  0  0  0  0
   10.5284    2.1565    3.1841 C   0  0  0  0  0
   10.8331    2.7827    4.3770 C   0  0  0  0  0
   10.9961    4.4673    4.1293 S   0  0  0  0  0
   10.3550    0.7111    3.0595 C   0  0  0  0  0
   10.0852    0.1379    1.8196 C   0  0  0  0  0
    9.9447   -1.2451    1.7342 C   0  0  0  0  0
   10.0754   -2.0138    2.8841 C   0  0  0  0  0
   10.3393   -1.3649    4.0786 C   0  0  0  0  0
   10.4809   -0.0263    4.1941 N   0  0  0  0  0
    8.2767    8.8378    2.5432 H   0  0  0  0  0
    7.5294   10.2538    1.7684 H   0  0  0  0  0
    7.6228    8.6896    0.9189 H   0  0  0  0  0
    6.7770    9.6394    4.3350 H   0  0  0  0  0
    5.1061    9.0765    4.3030 H   0  0  0  0  0
    5.5630   10.5813    3.4501 H   0  0  0  0  0
    4.7938    7.5584   -0.4582 H   0  0  0  0  0
    4.1907    5.8706    1.1641 H   0  0  0  0  0
    5.7752    6.0630    1.9378 H   0  0  0  0  0
    5.2263    5.1387   -0.9385 H   0  0  0  0  0
    5.6686    4.0932    0.4041 H   0  0  0  0  0
    7.4333    6.2474   -0.8765 H   0  0  0  0  0
    7.5724    4.5065   -1.0788 H   0  0  0  0  0
    7.9884    4.2940    1.4128 H   0  0  0  0  0
    7.9973    6.0495    1.5334 H   0  0  0  0  0
    9.8801    6.1347   -0.1511 H   0  0  0  0  0
    9.9511    4.3772   -0.1449 H   0  0  0  0  0
   10.5049    6.2336    2.1182 H   0  0  0  0  0
   10.9733    2.3373    5.3517 H   0  0  0  0  0
    9.9921    0.7555    0.9315 H   0  0  0  0  0
    9.7393   -1.7156    0.7770 H   0  0  0  0  0
    9.9759   -3.0929    2.8508 H   0  0  0  0  0
   10.4497   -1.9225    5.0044 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 23 24  2  0  0  0
 23 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1909725

>  <PubChem CID>
54752621

>  <Formula>
C15H23N5O2S2

>  <Molecular Weight>
369.502000

>  <IUPAC Name>
2-[5-(dimethylsulfamoylamino)pentylamino]-4-pyridin-2-yl-1,3-thiazole

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(C)S(=O)(=O)NCCCCCNC1=NC(=CS1)C2=CC=CC=N2

>  <Isomeric SMILES>
CN(C)S(=O)(=O)NCCCCCNC1=NC(=CS1)C2=CC=CC=N2

>  <InChI Std. ID>
InChI=1S/C15H23N5O2S2/c1-20(2)24(21,22)18-11-6-3-5-10-17-15-19-14(12-23-15)13-8-4-7-9-16-13/h4,7-9,12,18H,3,5-6,10-11H2,1-2H3,(H,17,19)

>  <InChI Key>
MWNVVXNYGOUFQJ-UHFFFAOYSA-N

