
 CHEMBL1084514

 70 72  0  0  0  0  0  0  0  0999 V2000
   14.3256   12.9667    1.0544 C   0  0  0  0  0
   13.4606   12.1913    0.0790 C   0  0  0  0  0
   12.6839   11.1833    0.7437 O   0  0  0  0  0
   11.5259   11.6118    1.3208 C   0  0  0  0  0
   11.1823   12.7809    1.4302 O   0  0  0  0  0
   10.7071   10.4213    1.7507 C   0  0  0  0  0
    9.3839   10.8523    2.3843 C   0  0  0  0  0
    8.4542    9.6758    2.5566 C   0  0  0  0  0
    7.5892    9.3029    1.5161 C   0  0  0  0  0
    6.7756    8.1621    1.6044 C   0  0  0  0  0
    6.8635    7.3567    2.7480 C   0  0  0  0  0
    7.7019    7.7521    3.8077 C   0  0  0  0  0
    8.4908    8.8996    3.7144 C   0  0  0  0  0
    6.2243    6.0820    2.8853 C   0  0  0  0  0
    5.7285    5.0417    3.0362 N   0  0  0  0  0
    6.0764    7.9200    0.4523 O   0  0  0  0  0
    4.7173    7.4990    0.5471 C   0  0  0  0  0
    3.7306    8.6501    0.7536 C   0  0  0  0  0
    3.6498    9.6107   -0.4596 C   0  0  0  0  0
    2.4424   10.4514   -0.3189 N   0  0  0  0  0
    2.1320   11.3818   -1.4221 C   0  0  0  0  0
    3.2139   12.4839   -1.4860 C   0  0  0  0  0
    2.0585   10.6791   -2.7882 C   0  0  0  0  0
    0.7700   12.0916   -1.1119 C   0  0  0  0  0
   -0.5563   11.2760   -1.1963 C   0  0  0  0  0
   -0.7105   10.1496   -0.1546 C   0  0  0  0  0
   -1.2797   10.8884    1.0146 C   0  0  0  0  0
   -1.2688   10.5260    2.3501 C   0  0  0  0  0
   -1.9132   11.3617    3.2635 C   0  0  0  0  0
   -2.5694   12.5251    2.8288 C   0  0  0  0  0
   -2.5772   12.8781    1.4766 C   0  0  0  0  0
   -1.9133   12.0574    0.5826 C   0  0  0  0  0
   -1.7683   12.2094   -0.9025 C   0  0  0  0  0
    2.4362    8.0732    0.9787 O   0  0  0  0  0
   14.9509   13.6883    0.5199 H   0  0  0  0  0
   14.9725   12.2901    1.6211 H   0  0  0  0  0
   13.7156   13.5114    1.7812 H   0  0  0  0  0
   14.1013   11.6710   -0.6408 H   0  0  0  0  0
   12.8098   12.8588   -0.4976 H   0  0  0  0  0
   11.2905    9.8240    2.4608 H   0  0  0  0  0
   10.5179    9.8143    0.8569 H   0  0  0  0  0
    8.8852   11.6140    1.7715 H   0  0  0  0  0
    9.5688   11.3280    3.3561 H   0  0  0  0  0
    7.5643    9.8951    0.6018 H   0  0  0  0  0
    7.7761    7.1367    4.7043 H   0  0  0  0  0
    9.1550    9.1594    4.5364 H   0  0  0  0  0
    4.5494    6.7312    1.3013 H   0  0  0  0  0
    4.4807    6.9958   -0.3991 H   0  0  0  0  0
    3.9918    9.2242    1.6499 H   0  0  0  0  0
    3.5694    9.0094   -1.3705 H   0  0  0  0  0
    4.5622   10.2125   -0.5121 H   0  0  0  0  0
    2.5030   10.9830    0.5536 H   0  0  0  0  0
    3.3109   13.0035   -0.5255 H   0  0  0  0  0
    2.9625   13.2376   -2.2418 H   0  0  0  0  0
    4.1970   12.0816   -1.7521 H   0  0  0  0  0
    1.3849    9.8160   -2.7656 H   0  0  0  0  0
    3.0414   10.3254   -3.1192 H   0  0  0  0  0
    1.6945   11.3670   -3.5608 H   0  0  0  0  0
    0.6644   12.9217   -1.8266 H   0  0  0  0  0
    0.8409   12.5730   -0.1263 H   0  0  0  0  0
   -0.6457   10.8724   -2.2111 H   0  0  0  0  0
    0.2059    9.6319    0.0892 H   0  0  0  0  0
   -1.4424    9.4086   -0.4974 H   0  0  0  0  0
   -0.7726    9.6193    2.6821 H   0  0  0  0  0
   -1.9155   11.1054    4.3203 H   0  0  0  0  0
   -3.0785   13.1553    3.5539 H   0  0  0  0  0
   -3.0890   13.7743    1.1427 H   0  0  0  0  0
   -1.5868   13.2458   -1.2001 H   0  0  0  0  0
   -2.6723   11.8360   -1.3968 H   0  0  0  0  0
    1.8166    8.7278    0.6019 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 46  1  0  0  0
 14 15  3  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 34  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 33  1  0  0  0
 25 26  1  0  0  0
 25 61  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 26 63  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 65  1  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 31 32  2  0  0  0
 31 67  1  0  0  0
 32 33  1  0  0  0
 33 68  1  0  0  0
 33 69  1  0  0  0
 34 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1084514

>  <PubChem CID>
10161939

>  <Formula>
C28H36N2O4

>  <Molecular Weight>
464.606000

>  <IUPAC Name>
ethyl 3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)CCC1=CC(=C(C=C1)C#N)OCC(CNC(C)(C)CC2CC3=CC=CC=C3C2)O

>  <Isomeric SMILES>
CCOC(=O)CCC1=CC(=C(C=C1)C#N)OC[C@@H](CNC(C)(C)CC2CC3=CC=CC=C3C2)O

>  <InChI Std. ID>
InChI=1S/C28H36N2O4/c1-4-33-27(32)12-10-20-9-11-24(17-29)26(15-20)34-19-25(31)18-30-28(2,3)16-21-13-22-7-5-6-8-23(22)14-21/h5-9,11,15,21,25,30-31H,4,10,12-14,16,18-19H2,1-3H3/t25-/m1/s1

>  <InChI Key>
DMWBVRRUBDZTBK-RUZDIDTESA-N

