
 CHEMBL182652

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.5099    1.3288    0.9925 C   0  0  0  0  0
    2.7693    0.9666    0.4440 O   0  0  0  0  0
    3.7843    1.8943    0.5104 C   0  0  0  0  0
    3.6773    3.1101    1.2025 C   0  0  0  0  0
    4.7357    4.0190    1.2110 C   0  0  0  0  0
    5.9070    3.7224    0.5296 C   0  0  0  0  0
    6.0258    2.5136   -0.1601 C   0  0  0  0  0
    4.9807    1.5710   -0.1851 C   0  0  0  0  0
    5.1095    0.3372   -0.8647 N   0  0  0  0  0
    5.2944   -0.7987    0.0681 C   0  0  0  0  0
    5.2992   -2.1532   -0.6892 C   0  0  0  0  0
    6.2213   -2.2380   -1.8537 N   0  0  0  0  0
    5.9087   -1.0866   -2.7357 C   0  0  0  0  0
    5.9877    0.2950   -2.0468 C   0  0  0  0  0
    7.6233   -2.2854   -1.4067 C   0  0  0  0  0
    8.6195   -2.5025   -2.5552 C   0  0  0  0  0
   10.0561   -2.6270   -2.0298 C   0  0  0  0  0
   11.0731   -2.8081   -3.1543 C   0  0  0  0  0
   11.1519   -1.6441   -4.0111 N   0  0  0  0  0
   11.7842   -1.6726   -5.2363 C   0  0  0  0  0
   12.3119   -2.6985   -5.6635 O   0  0  0  0  0
   11.7527   -0.4274   -5.9917 C   0  0  0  0  0
   12.1091   -0.2565   -7.3186 C   0  0  0  0  0
   11.9387    1.0875   -7.7682 C   0  0  0  0  0
   11.4793    1.8887   -6.7543 C   0  0  0  0  0
   11.2398    1.0569   -5.2979 S   0  0  0  0  0
   11.1092    3.8974   -6.9654 I   0  0  0  0  0
    0.8055    0.5204    0.7777 H   0  0  0  0  0
    1.1182    2.2405    0.5281 H   0  0  0  0  0
    1.5729    1.4332    2.0804 H   0  0  0  0  0
    2.7793    3.3809    1.7465 H   0  0  0  0  0
    4.6415    4.9581    1.7501 H   0  0  0  0  0
    6.7355    4.4259    0.5359 H   0  0  0  0  0
    6.9685    2.3164   -0.6594 H   0  0  0  0  0
    4.4913   -0.8388    0.8116 H   0  0  0  0  0
    6.2376   -0.6793    0.6150 H   0  0  0  0  0
    5.5136   -2.9651    0.0166 H   0  0  0  0  0
    4.2820   -2.3474   -1.0568 H   0  0  0  0  0
    6.5461   -1.0924   -3.6259 H   0  0  0  0  0
    4.8889   -1.2270   -3.1209 H   0  0  0  0  0
    7.0306    0.4929   -1.7768 H   0  0  0  0  0
    5.6736    1.0602   -2.7673 H   0  0  0  0  0
    7.7349   -3.1288   -0.7125 H   0  0  0  0  0
    7.9061   -1.3855   -0.8492 H   0  0  0  0  0
    8.5734   -1.6631   -3.2560 H   0  0  0  0  0
    8.3537   -3.4095   -3.1118 H   0  0  0  0  0
   10.1214   -3.4872   -1.3533 H   0  0  0  0  0
   10.3110   -1.7345   -1.4443 H   0  0  0  0  0
   10.8279   -3.6831   -3.7651 H   0  0  0  0  0
   12.0715   -2.9663   -2.7334 H   0  0  0  0  0
   10.8067   -0.7501   -3.6814 H   0  0  0  0  0
   12.4614   -1.0725   -7.9410 H   0  0  0  0  0
   12.1471    1.4258   -8.7763 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL182652

>  <PubChem CID>
44393415

>  <Formula>
C20H26IN3O2S

>  <Molecular Weight>
499.411000

>  <IUPAC Name>
5-iodo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]thiophene-2-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC=C(S3)I

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC=C(S3)I

>  <InChI Std. ID>
InChI=1S/C20H26IN3O2S/c1-26-17-7-3-2-6-16(17)24-14-12-23(13-15-24)11-5-4-10-22-20(25)18-8-9-19(21)27-18/h2-3,6-9H,4-5,10-15H2,1H3,(H,22,25)

>  <InChI Key>
HBYKTDPONPUZPO-UHFFFAOYSA-N

