
 CHEMBL267757

 52 53  0  0  0  0  0  0  0  0999 V2000
    2.0702    5.8653   -3.2525 C   0  0  0  0  0
    2.6210    4.4821   -2.8508 C   0  0  0  0  0
    1.4304    3.5787   -2.4836 C   0  0  0  0  0
    3.3741    3.8967   -4.0556 C   0  0  0  0  0
    3.5057    4.7149   -1.6886 N   0  0  0  0  0
    4.1891    3.5215   -1.1655 C   0  0  0  0  0
    5.0719    3.8056    0.0760 C   0  0  0  0  0
    4.3171    4.4605    1.2441 C   0  0  0  0  0
    3.1411    3.6829    1.4963 O   0  0  0  0  0
    2.4627    3.9742    2.6453 C   0  0  0  0  0
    1.9690    2.9131    3.4162 C   0  0  0  0  0
    1.1433    3.1811    4.5200 C   0  0  0  0  0
    0.7405    4.4833    4.8195 C   0  0  0  0  0
    1.2619    5.5368    4.0627 C   0  0  0  0  0
    2.1170    5.2855    2.9820 C   0  0  0  0  0
   -0.2089    4.7919    5.8183 N   0  0  0  0  0
   -1.0325    3.8933    6.4875 C   0  0  0  0  0
   -0.9759    2.6744    6.3467 O   0  0  0  0  0
   -2.0533    4.4936    7.3413 C   0  0  0  0  0
   -3.1470    3.8350    7.8762 C   0  0  0  0  0
   -3.9749    4.6866    8.6588 C   0  0  0  0  0
   -3.4782    5.9689    8.7151 C   0  0  0  0  0
   -2.0360    6.1405    7.8088 S   0  0  0  0  0
    2.3126    1.5007    3.0848 C   0  0  0  0  0
    3.3696    1.1867    2.5500 O   0  0  0  0  0
    1.3797    0.5483    3.3989 N   0  0  0  0  0
    5.6335    2.5622    0.5289 O   0  0  0  0  0
    2.8772    6.5511   -3.5366 H   0  0  0  0  0
    1.5096    6.3297   -2.4323 H   0  0  0  0  0
    1.3898    5.7861   -4.1087 H   0  0  0  0  0
    0.9073    3.9507   -1.5947 H   0  0  0  0  0
    1.7430    2.5485   -2.2842 H   0  0  0  0  0
    0.7008    3.5403   -3.3008 H   0  0  0  0  0
    4.2426    4.5110   -4.3195 H   0  0  0  0  0
    2.7237    3.8523   -4.9375 H   0  0  0  0  0
    3.7240    2.8765   -3.8666 H   0  0  0  0  0
    2.9335    5.1083   -0.9410 H   0  0  0  0  0
    4.8432    3.0911   -1.9325 H   0  0  0  0  0
    3.4688    2.7377   -0.9062 H   0  0  0  0  0
    5.9129    4.4473   -0.2114 H   0  0  0  0  0
    4.0449    5.4865    0.9777 H   0  0  0  0  0
    4.9548    4.4676    2.1370 H   0  0  0  0  0
    0.8317    2.3515    5.1437 H   0  0  0  0  0
    0.9772    6.5662    4.2678 H   0  0  0  0  0
    2.4530    6.1238    2.3794 H   0  0  0  0  0
   -0.4180    5.7719    5.9694 H   0  0  0  0  0
   -3.3426    2.7831    7.6959 H   0  0  0  0  0
   -4.8841    4.3708    9.1567 H   0  0  0  0  0
   -3.8965    6.8147    9.2440 H   0  0  0  0  0
    0.4512    0.7585    3.7362 H   0  0  0  0  0
    1.5860   -0.4116    3.1551 H   0  0  0  0  0
    4.9238    2.0852    1.0127 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 27  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL267757

>  <PubChem CID>
13550347

>  <Formula>
C19H25N3O4S

>  <Molecular Weight>
391.486000

>  <IUPAC Name>
N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-carbamoylphenyl]thiophene-2-carboxamide

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)NCC(COC1=C(C=C(C=C1)NC(=O)C2=CC=CS2)C(=O)N)O

>  <Isomeric SMILES>
CC(C)(C)NCC(COC1=C(C=C(C=C1)NC(=O)C2=CC=CS2)C(=O)N)O

>  <InChI Std. ID>
InChI=1S/C19H25N3O4S/c1-19(2,3)21-10-13(23)11-26-15-7-6-12(9-14(15)17(20)24)22-18(25)16-5-4-8-27-16/h4-9,13,21,23H,10-11H2,1-3H3,(H2,20,24)(H,22,25)

>  <InChI Key>
BLSZAHBASWFUOW-UHFFFAOYSA-N

