
 CHEMBL544427

 54 55  0  0  0  0  0  0  0  0999 V2000
    1.2135    2.3059    2.0068 C   0  0  0  0  0
    1.8106    2.7518    0.6840 C   0  0  0  0  0
    3.2034    2.4084    0.6640 O   0  0  0  0  0
    4.0557    3.3411    1.1756 C   0  0  0  0  0
    3.7426    4.4722    1.5294 O   0  0  0  0  0
    5.4505    2.7515    1.3268 C   0  0  0  0  0
    6.2869    2.8862    0.1899 O   0  0  0  0  0
    6.9155    4.0987    0.0777 C   0  0  0  0  0
    6.8618    4.7712   -1.1491 C   0  0  0  0  0
    7.5351    5.9842   -1.3203 C   0  0  0  0  0
    8.2855    6.5321   -0.2713 C   0  0  0  0  0
    8.3559    5.8439    0.9459 C   0  0  0  0  0
    7.6894    4.6276    1.1141 C   0  0  0  0  0
    8.9916    7.8547   -0.4405 C   0  0  0  0  0
    8.0544    9.0397   -0.1631 C   0  0  0  0  0
    8.7962   10.3000   -0.2807 N   0  0  0  0  0
    7.9282   11.5023   -0.2154 C   0  0  0  0  0
    7.2620   11.6375    1.1621 C   0  0  0  0  0
    8.7439   12.8015   -0.5361 C   0  0  0  0  0
    9.3981   12.7747   -1.9085 C   0  0  0  0  0
    8.6396   12.9640   -3.0751 C   0  0  0  0  0
    9.2458   12.9123   -4.3307 C   0  0  0  0  0
   10.6089   12.6620   -4.4276 C   0  0  0  0  0
   11.3802   12.4654   -3.2872 C   0  0  0  0  0
   10.7748   12.5241   -2.0298 C   0  0  0  0  0
   11.1578   12.6124   -5.6742 O   0  0  0  0  0
    7.9009   13.9562   -0.4565 O   0  0  0  0  0
    5.9583    4.1388   -2.4791 Cl  0  0  0  0  0
    0.1401    2.5102    2.0427 H   0  0  0  0  0
    1.6974    2.8166    2.8458 H   0  0  0  0  0
    1.3739    1.2325    2.1563 H   0  0  0  0  0
    1.6510    3.8221    0.5118 H   0  0  0  0  0
    1.3306    2.2139   -0.1397 H   0  0  0  0  0
    5.3359    1.6773    1.5165 H   0  0  0  0  0
    5.8880    3.1434    2.2514 H   0  0  0  0  0
    7.4767    6.5017   -2.2752 H   0  0  0  0  0
    8.9409    6.2467    1.7711 H   0  0  0  0  0
    7.8080    4.0994    2.0551 H   0  0  0  0  0
    9.3986    7.9180   -1.4581 H   0  0  0  0  0
    9.8583    7.8929    0.2330 H   0  0  0  0  0
    7.6410    8.9340    0.8458 H   0  0  0  0  0
    7.2199    9.0202   -0.8746 H   0  0  0  0  0
    9.2711   10.3057   -1.1863 H   0  0  0  0  0
    7.1297   11.4113   -0.9642 H   0  0  0  0  0
    8.0097   11.6805    1.9615 H   0  0  0  0  0
    6.5869   10.8014    1.3698 H   0  0  0  0  0
    6.6544   12.5465    1.2211 H   0  0  0  0  0
    9.5176   12.9378    0.2304 H   0  0  0  0  0
    7.5695   13.1531   -3.0090 H   0  0  0  0  0
    8.6556   13.0637   -5.2301 H   0  0  0  0  0
   12.4445   12.2634   -3.3553 H   0  0  0  0  0
   11.3816   12.3587   -1.1410 H   0  0  0  0  0
   12.1078   12.4292   -5.5888 H   0  0  0  0  0
    8.3774   14.6828   -0.8984 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  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 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 27  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL544427

>  <PubChem CID>
11611195

>  <Formula>
C21H26ClNO5

>  <Molecular Weight>
407.891000

>  <IUPAC Name>
ethyl 2-[2-chloro-4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)COC1=C(C=C(C=C1)CCNC(C)C(C2=CC=C(C=C2)O)O)Cl

>  <Isomeric SMILES>
CCOC(=O)COC1=C(C=C(C=C1)CCNC(C)C(C2=CC=C(C=C2)O)O)Cl

>  <InChI Std. ID>
InChI=1S/C21H26ClNO5/c1-3-27-20(25)13-28-19-9-4-15(12-18(19)22)10-11-23-14(2)21(26)16-5-7-17(24)8-6-16/h4-9,12,14,21,23-24,26H,3,10-11,13H2,1-2H3

>  <InChI Key>
OWJSVNHNFSCPRV-UHFFFAOYSA-N

