
 CHEMBL308698

 66 68  0  0  0  0  0  0  0  0999 V2000
   13.3578  -11.8464    3.3044 C   0  0  0  0  0
   12.7009  -10.5380    2.9808 C   0  0  0  0  0
   13.0077   -9.3810    3.7013 C   0  0  0  0  0
   12.3577   -8.1758    3.4148 C   0  0  0  0  0
   11.3763   -8.1102    2.4181 C   0  0  0  0  0
   11.0709   -9.2664    1.7007 C   0  0  0  0  0
   11.7258  -10.4709    1.9809 C   0  0  0  0  0
   10.7574   -6.8616    2.2020 N   0  0  0  0  0
    9.7099   -6.5810    1.3434 C   0  0  0  0  0
    9.1086   -7.3775    0.6297 O   0  0  0  0  0
    9.3492   -5.1056    1.3175 C   0  0  0  0  0
    9.8284   -4.4389    0.0292 C   0  0  0  0  0
   11.3557   -4.3363   -0.0482 C   0  0  0  0  0
   11.7985   -3.5977   -1.3185 C   0  0  0  0  0
   13.3288   -3.4325   -1.4784 C   0  0  0  0  0
   13.9054   -2.5340   -0.3825 C   0  0  0  0  0
   13.9669   -4.7592   -1.5070 N   0  0  0  0  0
   15.3662   -4.7212   -1.9581 C   0  0  0  0  0
   16.0244   -6.1140   -2.1037 C   0  0  0  0  0
   15.2597   -7.0212   -3.0774 C   0  0  0  0  0
   15.9602   -8.2668   -3.2265 O   0  0  0  0  0
   15.4009   -9.1525   -4.1275 C   0  0  0  0  0
   14.0349   -9.1647   -4.4388 C   0  0  0  0  0
   13.5230  -10.0828   -5.3520 C   0  0  0  0  0
   14.3684  -11.0033   -5.9602 C   0  0  0  0  0
   15.7363  -11.0304   -5.6540 C   0  0  0  0  0
   16.5768  -11.9723   -6.2680 C   0  0  0  0  0
   17.9379  -12.0198   -5.9698 C   0  0  0  0  0
   18.4737  -11.1260   -5.0518 C   0  0  0  0  0
   17.6509  -10.1803   -4.4351 C   0  0  0  0  0
   16.2693  -10.1051   -4.7202 C   0  0  0  0  0
   17.3661   -5.9307   -2.5810 O   0  0  0  0  0
   14.2841  -11.6974    3.8690 H   0  0  0  0  0
   13.6164  -12.3847    2.3867 H   0  0  0  0  0
   12.6818  -12.4649    3.9033 H   0  0  0  0  0
   13.7531   -9.4079    4.4928 H   0  0  0  0  0
   12.6236   -7.2957    3.9939 H   0  0  0  0  0
   10.3278   -9.2683    0.9098 H   0  0  0  0  0
   11.4628  -11.3583    1.4094 H   0  0  0  0  0
   11.1174   -6.0942    2.7543 H   0  0  0  0  0
    9.7489   -4.5841    2.1943 H   0  0  0  0  0
    8.2568   -5.0382    1.3877 H   0  0  0  0  0
    9.3955   -3.4326   -0.0227 H   0  0  0  0  0
    9.4544   -4.9944   -0.8397 H   0  0  0  0  0
   11.7890   -5.3424   -0.0398 H   0  0  0  0  0
   11.7248   -3.8134    0.8405 H   0  0  0  0  0
   11.3325   -2.6040   -1.3372 H   0  0  0  0  0
   11.4061   -4.1331   -2.1938 H   0  0  0  0  0
   13.4858   -2.9386   -2.4466 H   0  0  0  0  0
   13.9009   -3.0276    0.5948 H   0  0  0  0  0
   13.3246   -1.6092   -0.2969 H   0  0  0  0  0
   14.9371   -2.2454   -0.6065 H   0  0  0  0  0
   13.4221   -5.3482   -2.1351 H   0  0  0  0  0
   15.9749   -4.1463   -1.2500 H   0  0  0  0  0
   15.4390   -4.1981   -2.9205 H   0  0  0  0  0
   16.1004   -6.6016   -1.1246 H   0  0  0  0  0
   15.1894   -6.5350   -4.0581 H   0  0  0  0  0
   14.2658   -7.2065   -2.6624 H   0  0  0  0  0
   13.3294   -8.4849   -3.9753 H   0  0  0  0  0
   12.4609  -10.0836   -5.5834 H   0  0  0  0  0
   13.9479  -11.7112   -6.6717 H   0  0  0  0  0
   16.1736  -12.6815   -6.9885 H   0  0  0  0  0
   18.5740  -12.7560   -6.4546 H   0  0  0  0  0
   19.5331  -11.1624   -4.8129 H   0  0  0  0  0
   18.0957   -9.4939   -3.7183 H   0  0  0  0  0
   17.6969   -6.8256   -2.7873 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
 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 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 31  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 61  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 62  1  0  0  0
 28 29  2  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 30 31  2  0  0  0
 30 65  1  0  0  0
 32 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL308698

>  <PubChem CID>
14485427

>  <Formula>
C27H34N2O3

>  <Molecular Weight>
434.580000

>  <IUPAC Name>
(6S)-6-[[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]-N-(4-methylphenyl)heptanamide

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC(=O)CCCCC(C)NCC(COC2=CC=CC3=CC=CC=C32)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)NC(=O)CCCC[C@H](C)NC[C@H](COC2=CC=CC3=CC=CC=C32)O

>  <InChI Std. ID>
InChI=1S/C27H34N2O3/c1-20-14-16-23(17-15-20)29-27(31)13-6-3-8-21(2)28-18-24(30)19-32-26-12-7-10-22-9-4-5-11-25(22)26/h4-5,7,9-12,14-17,21,24,28,30H,3,6,8,13,18-19H2,1-2H3,(H,29,31)/t21-,24+/m0/s1

>  <InChI Key>
GYGLUIKOLCBIDX-XUZZJYLKSA-N

