
 CHEMBL32470

 62 64  0  0  0  0  0  0  0  0999 V2000
    0.5284    3.2659   -0.6411 C   0  0  0  0  0
    1.9877    3.7168   -0.8090 C   0  0  0  0  0
    2.0543    5.2791   -0.9382 C   0  0  0  0  0
    1.8244    6.0660    0.3431 C   0  0  0  0  0
    2.8719    6.3238    1.2430 C   0  0  0  0  0
    2.6478    7.0442    2.4169 C   0  0  0  0  0
    1.3720    7.5078    2.7047 C   0  0  0  0  0
    0.3149    7.2660    1.8345 C   0  0  0  0  0
    0.5427    6.5486    0.6559 C   0  0  0  0  0
    1.1943    8.2009    3.8651 O   0  0  0  0  0
    3.2819    5.6737   -1.5669 O   0  0  0  0  0
    2.7603    3.1101    0.2984 N   0  0  0  0  0
    4.2056    3.0979    0.0476 C   0  0  0  0  0
    4.9373    2.5447    1.2807 C   0  0  0  0  0
    6.4337    2.5713    1.0988 C   0  0  0  0  0
    7.1655    3.7185    1.4009 C   0  0  0  0  0
    8.5489    3.7633    1.1759 C   0  0  0  0  0
    9.2573    2.6788    0.6331 C   0  0  0  0  0
    8.4973    1.5288    0.3631 C   0  0  0  0  0
    7.1138    1.4703    0.5839 C   0  0  0  0  0
   10.6162    2.7551    0.3566 N   0  0  0  0  0
   11.2598    1.9230   -0.6655 C   0  0  0  0  0
   11.0810    2.5306   -2.0414 C   0  0  0  0  0
   12.0015    3.4682   -2.5338 C   0  0  0  0  0
   11.8241    4.0460   -3.7930 C   0  0  0  0  0
   10.7217    3.6996   -4.5716 C   0  0  0  0  0
    9.7959    2.7757   -4.0931 C   0  0  0  0  0
    9.9741    2.1954   -2.8358 C   0  0  0  0  0
   11.5125    3.5954    1.1728 C   0  0  0  0  0
   11.8795    2.9322    2.4915 C   0  0  0  0  0
   11.7776    3.4290    3.6032 O   0  0  0  0  0
   12.4389    1.7091    2.3473 O   0  0  0  0  0
    0.4488    2.1738   -0.6914 H   0  0  0  0  0
   -0.0995    3.6725   -1.4414 H   0  0  0  0  0
    0.1082    3.5870    0.3179 H   0  0  0  0  0
    2.3451    3.2852   -1.7539 H   0  0  0  0  0
    1.2826    5.5866   -1.6562 H   0  0  0  0  0
    3.8736    5.9533    1.0401 H   0  0  0  0  0
    3.4650    7.2332    3.1062 H   0  0  0  0  0
   -0.6868    7.6219    2.0540 H   0  0  0  0  0
   -0.2929    6.3619   -0.0153 H   0  0  0  0  0
    0.2529    8.4208    3.9526 H   0  0  0  0  0
    3.4388    6.6022   -1.3240 H   0  0  0  0  0
    2.4506    2.1499    0.4431 H   0  0  0  0  0
    4.5797    4.1034   -0.1625 H   0  0  0  0  0
    4.4295    2.4755   -0.8277 H   0  0  0  0  0
    4.6114    1.5171    1.4872 H   0  0  0  0  0
    4.6750    3.1301    2.1719 H   0  0  0  0  0
    6.6666    4.6006    1.7961 H   0  0  0  0  0
    9.0431    4.7047    1.3936 H   0  0  0  0  0
    8.9652    0.6291   -0.0216 H   0  0  0  0  0
    6.5785    0.5555    0.3420 H   0  0  0  0  0
   10.9094    0.8856   -0.6571 H   0  0  0  0  0
   12.3363    1.8335   -0.4662 H   0  0  0  0  0
   12.8610    3.7586   -1.9353 H   0  0  0  0  0
   12.5419    4.7731   -4.1629 H   0  0  0  0  0
   10.5790    4.1552   -5.5475 H   0  0  0  0  0
    8.9281    2.5135   -4.6918 H   0  0  0  0  0
    9.2323    1.4885   -2.4731 H   0  0  0  0  0
   11.0907    4.5830    1.3799 H   0  0  0  0  0
   12.4513    3.7963    0.6415 H   0  0  0  0  0
   12.5953    1.4201    3.2708 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 51  1  0  0  0
 20 52  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL32470

>  <PubChem CID>
11797099

>  <Formula>
C26H30N2O4

>  <Molecular Weight>
434.536000

>  <IUPAC Name>
2-[N-benzyl-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)N(CC3=CC=CC=C3)CC(=O)O

>  <Isomeric SMILES>
C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)N(CC3=CC=CC=C3)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H30N2O4/c1-19(26(32)22-9-13-24(29)14-10-22)27-16-15-20-7-11-23(12-8-20)28(18-25(30)31)17-21-5-3-2-4-6-21/h2-14,19,26-27,29,32H,15-18H2,1H3,(H,30,31)/t19-,26-/m0/s1

>  <InChI Key>
COCADCWEWYXGFA-SIBVEZHUSA-N

