
 CHEMBL306237

 67 68  0  0  0  0  0  0  0  0999 V2000
    0.6179    0.0501    0.6499 C   0  0  0  0  0
    2.0609    0.0288    0.1327 C   0  0  0  0  0
    2.1512   -0.6644   -1.2462 C   0  0  0  0  0
    1.4079    0.0511   -2.3821 C   0  0  0  0  0
    1.3650   -0.8081   -3.6511 C   0  0  0  0  0
    0.5614   -0.1534   -4.7763 C   0  0  0  0  0
   -0.9384   -0.1090   -4.5077 C   0  0  0  0  0
   -1.4432   -0.6021   -3.5053 O   0  0  0  0  0
   -1.6252    0.5194   -5.5345 N   0  0  0  0  0
   -2.9981    0.8403   -5.5506 C   0  0  0  0  0
   -3.8037    0.8333   -4.4101 C   0  0  0  0  0
   -5.1586    1.1732   -4.4922 C   0  0  0  0  0
   -5.7360    1.5215   -5.7196 C   0  0  0  0  0
   -4.9221    1.5373   -6.8619 C   0  0  0  0  0
   -3.5640    1.2104   -6.7753 C   0  0  0  0  0
   -7.1997    1.8673   -5.8257 C   0  0  0  0  0
   -7.4060    3.0970   -6.3752 F   0  0  0  0  0
   -7.8847    0.9898   -6.6112 F   0  0  0  0  0
   -7.8491    1.8815   -4.6284 F   0  0  0  0  0
    2.6685    1.3576    0.0521 N   0  0  0  0  0
    2.7992    2.0463    1.3371 C   0  0  0  0  0
    3.4263    3.4520    1.1995 C   0  0  0  0  0
    4.9304    3.4387    0.8634 C   0  0  0  0  0
    5.1979    2.8591   -0.4165 O   0  0  0  0  0
    6.4189    2.2484   -0.5257 C   0  0  0  0  0
    7.5729    2.6738    0.1274 C   0  0  0  0  0
    8.7637    1.9582   -0.0171 C   0  0  0  0  0
    8.8258    0.8173   -0.8305 C   0  0  0  0  0
    7.6763    0.4266   -1.5224 C   0  0  0  0  0
    6.4813    1.1428   -1.3724 C   0  0  0  0  0
   10.0547    0.1334   -0.8813 N   0  0  0  0  0
   10.3551   -1.0188   -1.5854 C   0  0  0  0  0
    9.6136   -1.6459   -2.3307 O   0  0  0  0  0
   11.7695   -1.4776   -1.3283 C   0  0  0  0  0
    2.6597    4.2262    0.2642 O   0  0  0  0  0
    0.5811    0.3150    1.7117 H   0  0  0  0  0
    0.1561   -0.9384    0.5516 H   0  0  0  0  0
   -0.0031    0.7695    0.1065 H   0  0  0  0  0
    2.6558   -0.5823    0.8243 H   0  0  0  0  0
    1.7586   -1.6847   -1.1443 H   0  0  0  0  0
    3.2074   -0.7723   -1.5274 H   0  0  0  0  0
    1.9002    1.0033   -2.6116 H   0  0  0  0  0
    0.3896    0.2882   -2.0632 H   0  0  0  0  0
    0.9428   -1.7937   -3.4206 H   0  0  0  0  0
    2.3911   -0.9736   -4.0019 H   0  0  0  0  0
    0.7139   -0.7285   -5.6977 H   0  0  0  0  0
    0.9199    0.8676   -4.9509 H   0  0  0  0  0
   -1.1128    0.6821   -6.3917 H   0  0  0  0  0
   -3.4008    0.5853   -3.4326 H   0  0  0  0  0
   -5.7590    1.1611   -3.5825 H   0  0  0  0  0
   -5.3467    1.8019   -7.8296 H   0  0  0  0  0
   -2.9654    1.2287   -7.6820 H   0  0  0  0  0
    2.1455    1.9710   -0.5765 H   0  0  0  0  0
    3.3958    1.4464    2.0334 H   0  0  0  0  0
    1.8039    2.1854    1.7738 H   0  0  0  0  0
    3.3169    3.9547    2.1683 H   0  0  0  0  0
    5.4452    2.8971    1.6677 H   0  0  0  0  0
    5.2958    4.4714    0.8356 H   0  0  0  0  0
    7.5714    3.5588    0.7547 H   0  0  0  0  0
    9.6430    2.3001    0.5221 H   0  0  0  0  0
    7.6706   -0.4395   -2.1769 H   0  0  0  0  0
    5.5875    0.8171   -1.8990 H   0  0  0  0  0
   10.7991    0.5204   -0.3124 H   0  0  0  0  0
   12.4754   -0.6774   -1.5654 H   0  0  0  0  0
   11.9971   -2.3425   -1.9569 H   0  0  0  0  0
   11.8771   -1.7680   -0.2778 H   0  0  0  0  0
    3.1834    5.0107    0.0298 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 20  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 13  2  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 51  1  0  0  0
 15 52  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 35  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL306237

>  <PubChem CID>
14485412

>  <Formula>
C25H32F3N3O4

>  <Molecular Weight>
495.543000

>  <IUPAC Name>
(6R)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(CCCCC(=O)NC1=CC=C(C=C1)C(F)(F)F)NCC(COC2=CC=C(C=C2)NC(=O)C)O

>  <Isomeric SMILES>
C[C@H](CCCCC(=O)NC1=CC=C(C=C1)C(F)(F)F)NC[C@@H](COC2=CC=C(C=C2)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C25H32F3N3O4/c1-17(29-15-22(33)16-35-23-13-11-20(12-14-23)30-18(2)32)5-3-4-6-24(34)31-21-9-7-19(8-10-21)25(26,27)28/h7-14,17,22,29,33H,3-6,15-16H2,1-2H3,(H,30,32)(H,31,34)/t17-,22+/m1/s1

>  <InChI Key>
WNEIZOXOSDHMKM-VGSWGCGISA-N

