
 CHEMBL1912074

 40 41  0  0  0  0  0  0  0  0999 V2000
    4.6071    3.3406   -7.0168 C   0  0  0  0  0
    4.7873    1.7850   -6.1660 S   0  0  0  0  0
    3.5569    1.0394   -6.3167 O   0  0  0  0  0
    6.0688    1.2074   -6.4949 O   0  0  0  0  0
    4.8298    2.2677   -4.5562 N   0  0  0  0  0
    6.1050    2.7693   -4.0195 C   0  0  0  0  0
    5.9055    3.1220   -2.5474 C   0  0  0  0  0
    7.1682    3.7149   -1.9188 C   0  0  0  0  0
    6.9407    4.0081   -0.4362 C   0  0  0  0  0
    8.1528    4.6705    0.2214 C   0  0  0  0  0
    7.8163    4.9829    1.5970 N   0  0  0  0  0
    8.5410    5.8977    2.2769 C   0  0  0  0  0
    9.4022    6.7352    1.7484 N   0  0  0  0  0
    9.9649    7.5301    2.7315 C   0  0  0  0  0
    9.4989    7.3020    4.0078 C   0  0  0  0  0
    8.3506    6.0337    3.9854 S   0  0  0  0  0
   10.9767    8.5149    2.3286 C   0  0  0  0  0
   11.1468    8.9828    1.0426 C   0  0  0  0  0
   12.4246   10.1144    0.9261 S   0  0  0  0  0
   12.7716    9.9743    2.5955 C   0  0  0  0  0
   11.9229    9.0925    3.2301 C   0  0  0  0  0
    5.5064    3.9384   -6.8596 H   0  0  0  0  0
    3.7207    3.8505   -6.6425 H   0  0  0  0  0
    4.4910    3.1240   -8.0817 H   0  0  0  0  0
    4.3403    1.5802   -3.9783 H   0  0  0  0  0
    6.4174    3.6561   -4.5800 H   0  0  0  0  0
    6.8777    1.9980   -4.1055 H   0  0  0  0  0
    5.6096    2.2205   -1.9950 H   0  0  0  0  0
    5.0770    3.8349   -2.4475 H   0  0  0  0  0
    7.4393    4.6392   -2.4438 H   0  0  0  0  0
    8.0070    3.0173   -2.0338 H   0  0  0  0  0
    6.7023    3.0752    0.0907 H   0  0  0  0  0
    6.0665    4.6625   -0.3234 H   0  0  0  0  0
    8.4136    5.5766   -0.3382 H   0  0  0  0  0
    9.0151    3.9936    0.1931 H   0  0  0  0  0
    7.4031    4.2329    2.1386 H   0  0  0  0  0
    9.7626    7.8015    4.9290 H   0  0  0  0  0
   10.5746    8.7139    0.1641 H   0  0  0  0  0
   13.5831   10.5423    3.0307 H   0  0  0  0  0
   11.9992    8.8691    4.2864 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1912074

>  <PubChem CID>
57398082

>  <Formula>
C13H19N3O2S3

>  <Molecular Weight>
345.494000

>  <IUPAC Name>
N-[5-[(4-thiophen-3-yl-1,3-thiazol-2-yl)amino]pentyl]methanesulfonamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)NCCCCCNC1=NC(=CS1)C2=CSC=C2

>  <Isomeric SMILES>
CS(=O)(=O)NCCCCCNC1=NC(=CS1)C2=CSC=C2

>  <InChI Std. ID>
InChI=1S/C13H19N3O2S3/c1-21(17,18)15-7-4-2-3-6-14-13-16-12(10-20-13)11-5-8-19-9-11/h5,8-10,15H,2-4,6-7H2,1H3,(H,14,16)

>  <InChI Key>
BCZBIVBTWXYRMD-UHFFFAOYSA-N

