
 Arotinolol

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.3785   -0.4929    1.0738 C   0  0  0  0  0
    4.0499    0.6255    1.8861 C   0  0  0  0  0
    3.0226    1.2900    2.8180 C   0  0  0  0  0
    5.1558   -0.0058    2.7554 C   0  0  0  0  0
    4.7246    1.6128    1.0164 N   0  0  0  0  0
    3.8443    2.3648    0.1027 C   0  0  0  0  0
    4.6677    3.3263   -0.7911 C   0  0  0  0  0
    5.2642    4.4903    0.0187 C   0  0  0  0  0
    6.1230    5.7384   -0.9976 S   0  0  0  0  0
    4.8035    6.3233   -1.9813 C   0  0  0  0  0
    3.5788    6.4299   -1.5139 N   0  0  0  0  0
    2.7351    6.8656   -2.5241 C   0  0  0  0  0
    3.3489    7.0873   -3.7419 C   0  0  0  0  0
    5.0273    6.7714   -3.6183 S   0  0  0  0  0
    1.2665    7.0536   -2.2846 C   0  0  0  0  0
    0.6757    6.9322   -1.0452 C   0  0  0  0  0
   -0.7363    7.1303   -1.1039 C   0  0  0  0  0
   -1.1834    7.3942   -2.3858 C   0  0  0  0  0
    0.1228    7.4317   -3.4933 S   0  0  0  0  0
   -2.5583    7.6122   -2.8013 C   0  0  0  0  0
   -3.5277    7.4934   -2.0565 O   0  0  0  0  0
   -2.7608    7.9800   -4.1031 N   0  0  0  0  0
    5.7105    2.5695   -1.4222 O   0  0  0  0  0
    4.0832   -0.9528    0.3711 H   0  0  0  0  0
    2.5194   -0.1277    0.5017 H   0  0  0  0  0
    3.0095   -1.2867    1.7341 H   0  0  0  0  0
    2.1653    1.6888    2.2654 H   0  0  0  0  0
    3.4727    2.1133    3.3846 H   0  0  0  0  0
    2.6282    0.5689    3.5434 H   0  0  0  0  0
    5.8974   -0.5305    2.1412 H   0  0  0  0  0
    4.7375   -0.7330    3.4609 H   0  0  0  0  0
    5.6866    0.7519    3.3449 H   0  0  0  0  0
    5.2266    2.2692    1.6163 H   0  0  0  0  0
    3.0869    2.9381    0.6461 H   0  0  0  0  0
    3.3360    1.6603   -0.5641 H   0  0  0  0  0
    4.0069    3.6973   -1.5815 H   0  0  0  0  0
    6.0238    4.1125    0.7105 H   0  0  0  0  0
    4.4911    4.9879    0.6134 H   0  0  0  0  0
    2.9193    7.4202   -4.6752 H   0  0  0  0  0
    1.2263    6.7128   -0.1373 H   0  0  0  0  0
   -1.4014    7.0776   -0.2488 H   0  0  0  0  0
   -1.9942    8.1320   -4.7416 H   0  0  0  0  0
   -3.7106    8.1564   -4.4041 H   0  0  0  0  0
    5.9237    1.8495   -0.7932 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 23  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
Arotinolol

>  <PubChem CID>
2239

>  <Formula>
C15H21N3O2S3

>  <Molecular Weight>
371.532000

>  <IUPAC Name>
5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O

>  <Isomeric SMILES>
CC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O

>  <InChI Std. ID>
InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)

>  <InChI Key>
BHIAIPWSVYSKJS-UHFFFAOYSA-N

