
 CHEMBL71734

 67 68  0  0  0  0  0  0  0  0999 V2000
    6.9022   -9.8333    6.8381 C   0  0  0  0  0
    7.7139   -8.9295    5.9588 C   0  0  0  0  0
    7.6009   -9.0107    4.5682 C   0  0  0  0  0
    8.3461   -8.1594    3.7457 C   0  0  0  0  0
    9.2201   -7.2145    4.2966 C   0  0  0  0  0
    9.3157   -7.1204    5.6852 C   0  0  0  0  0
    8.5643   -7.9669    6.5099 C   0  0  0  0  0
    9.9567   -6.4149    3.3961 N   0  0  0  0  0
   10.9603   -5.5144    3.7024 C   0  0  0  0  0
   11.3718   -5.2252    4.8216 O   0  0  0  0  0
   11.5452   -4.8400    2.4753 C   0  0  0  0  0
   10.8589   -3.5000    2.2292 C   0  0  0  0  0
   11.4723   -2.7045    1.0711 C   0  0  0  0  0
   11.2910   -3.3957   -0.2864 C   0  0  0  0  0
   11.7328   -2.5698   -1.5152 C   0  0  0  0  0
   10.8793   -1.3064   -1.6697 C   0  0  0  0  0
   13.1754   -2.2710   -1.4386 N   0  0  0  0  0
   13.6915   -1.7461   -2.7208 C   0  0  0  0  0
   15.2144   -1.5039   -2.6345 C   0  0  0  0  0
   15.7074   -0.7521   -3.8762 C   0  0  0  0  0
   15.4903   -1.5629   -5.0311 O   0  0  0  0  0
   15.4082   -0.9495   -6.2481 C   0  0  0  0  0
   15.4817    0.4185   -6.4938 C   0  0  0  0  0
   15.3281    0.9098   -7.7973 C   0  0  0  0  0
   15.1188    0.0428   -8.8760 C   0  0  0  0  0
   15.0714   -1.3276   -8.6305 C   0  0  0  0  0
   15.2118   -1.8162   -7.3251 C   0  0  0  0  0
   14.9659    0.6270  -10.1495 N   0  0  0  0  0
   14.7581   -0.0191  -11.3547 C   0  0  0  0  0
   14.6820   -1.2270  -11.5438 O   0  0  0  0  0
   14.6380    0.9552  -12.4997 C   0  0  0  0  0
   15.5006   -0.7306   -1.4626 O   0  0  0  0  0
    6.9396  -10.8628    6.4666 H   0  0  0  0  0
    5.8607   -9.4982    6.8619 H   0  0  0  0  0
    7.2871   -9.8422    7.8633 H   0  0  0  0  0
    6.9355   -9.7421    4.1151 H   0  0  0  0  0
    8.2399   -8.2588    2.6690 H   0  0  0  0  0
    9.9623   -6.3925    6.1653 H   0  0  0  0  0
    8.6576   -7.8661    7.5892 H   0  0  0  0  0
    9.7578   -6.5627    2.4155 H   0  0  0  0  0
   11.4437   -5.5035    1.6104 H   0  0  0  0  0
   12.6196   -4.7035    2.6451 H   0  0  0  0  0
   10.9255   -2.8900    3.1395 H   0  0  0  0  0
    9.7884   -3.6558    2.0463 H   0  0  0  0  0
   12.5369   -2.5340    1.2694 H   0  0  0  0  0
   10.9903   -1.7209    1.0554 H   0  0  0  0  0
   10.2339   -3.6648   -0.4110 H   0  0  0  0  0
   11.8482   -4.3407   -0.2897 H   0  0  0  0  0
   11.5525   -3.2081   -2.3906 H   0  0  0  0  0
   11.1188   -0.5548   -0.9105 H   0  0  0  0  0
    9.8138   -1.5466   -1.5854 H   0  0  0  0  0
   11.0229   -0.8445   -2.6519 H   0  0  0  0  0
   13.6756   -3.1363   -1.2238 H   0  0  0  0  0
   13.2077   -0.7866   -2.9318 H   0  0  0  0  0
   13.4696   -2.4395   -3.5397 H   0  0  0  0  0
   15.7326   -2.4657   -2.5417 H   0  0  0  0  0
   16.7772   -0.5301   -3.7851 H   0  0  0  0  0
   15.1666    0.1999   -3.9200 H   0  0  0  0  0
   15.6504    1.1404   -5.7027 H   0  0  0  0  0
   15.3740    1.9851   -7.9498 H   0  0  0  0  0
   14.9209   -2.0481   -9.4282 H   0  0  0  0  0
   15.1640   -2.8892   -7.1535 H   0  0  0  0  0
   15.0134    1.6373  -10.1817 H   0  0  0  0  0
   13.8648    1.6976  -12.2824 H   0  0  0  0  0
   14.3577    0.4190  -13.4109 H   0  0  0  0  0
   15.5977    1.4536  -12.6612 H   0  0  0  0  0
   14.8123   -0.9928   -0.8159 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
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 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 17  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 32  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
 32 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL71734

>  <PubChem CID>
44310900

>  <Formula>
C25H35N3O4

>  <Molecular Weight>
441.572000

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

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC(=O)CCCCC(C)NCC(COC2=CC=C(C=C2)NC(=O)C)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)NC(=O)CCCC[C@H](C)NC[C@@H](COC2=CC=C(C=C2)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C25H35N3O4/c1-18-8-10-22(11-9-18)28-25(31)7-5-4-6-19(2)26-16-23(30)17-32-24-14-12-21(13-15-24)27-20(3)29/h8-15,19,23,26,30H,4-7,16-17H2,1-3H3,(H,27,29)(H,28,31)/t19-,23-/m0/s1

>  <InChI Key>
MHHCJOYFYLUHFU-CVDCTZTESA-N

