
 CHEMBL72113

 66 68  0  0  0  0  0  0  0  0999 V2000
    3.7146   -1.9066    6.0694 C   0  0  0  0  0
    5.0664   -1.9759    5.4236 C   0  0  0  0  0
    5.7975   -0.8059    5.2016 C   0  0  0  0  0
    7.0536   -0.8618    4.5890 C   0  0  0  0  0
    7.6032   -2.0855    4.1859 C   0  0  0  0  0
    6.8766   -3.2533    4.4167 C   0  0  0  0  0
    5.6183   -3.1990    5.0309 C   0  0  0  0  0
    8.8636   -2.0466    3.5524 N   0  0  0  0  0
    9.5888   -3.1097    3.0401 C   0  0  0  0  0
    9.2930   -4.2977    3.1138 O   0  0  0  0  0
   10.8807   -2.6579    2.3689 C   0  0  0  0  0
   11.1454   -3.4453    1.0856 C   0  0  0  0  0
   12.4104   -2.9556    0.3715 C   0  0  0  0  0
   12.6229   -3.7062   -0.9500 C   0  0  0  0  0
   13.9056   -3.3003   -1.7127 C   0  0  0  0  0
   14.1347   -4.2957   -2.8577 C   0  0  0  0  0
   13.7907   -1.9236   -2.2239 N   0  0  0  0  0
   15.0337   -1.4253   -2.8370 C   0  0  0  0  0
   14.9621    0.0836   -3.1497 C   0  0  0  0  0
   13.9206    0.4211   -4.2279 C   0  0  0  0  0
   13.9436    1.8361   -4.4949 O   0  0  0  0  0
   14.5413    2.2472   -5.6637 C   0  0  0  0  0
   15.6837    1.6317   -6.1852 C   0  0  0  0  0
   16.2879    2.1288   -7.3379 C   0  0  0  0  0
   15.7589    3.2477   -7.9776 C   0  0  0  0  0
   14.6194    3.8896   -7.4727 C   0  0  0  0  0
   14.0936    5.0187   -8.1242 C   0  0  0  0  0
   12.9610    5.6656   -7.6311 C   0  0  0  0  0
   12.3414    5.1932   -6.4807 C   0  0  0  0  0
   12.8549    4.0727   -5.8217 C   0  0  0  0  0
   13.9988    3.3953   -6.2987 C   0  0  0  0  0
   14.6710    0.8060   -1.9408 O   0  0  0  0  0
    3.0430   -1.2823    5.4710 H   0  0  0  0  0
    3.7975   -1.4836    7.0755 H   0  0  0  0  0
    3.2590   -2.8984    6.1571 H   0  0  0  0  0
    5.3915    0.1580    5.5000 H   0  0  0  0  0
    7.5898    0.0696    4.4275 H   0  0  0  0  0
    7.2555   -4.2281    4.1266 H   0  0  0  0  0
    5.0742   -4.1273    5.1934 H   0  0  0  0  0
    9.2629   -1.1242    3.4378 H   0  0  0  0  0
   11.6963   -2.8063    3.0857 H   0  0  0  0  0
   10.8343   -1.5884    2.1352 H   0  0  0  0  0
   10.2820   -3.3437    0.4159 H   0  0  0  0  0
   11.2407   -4.5140    1.3146 H   0  0  0  0  0
   13.2791   -3.1091    1.0237 H   0  0  0  0  0
   12.3258   -1.8793    0.1882 H   0  0  0  0  0
   11.7470   -3.5638   -1.5969 H   0  0  0  0  0
   12.6687   -4.7804   -0.7252 H   0  0  0  0  0
   14.7504   -3.3673   -1.0153 H   0  0  0  0  0
   13.3761   -4.1849   -3.6408 H   0  0  0  0  0
   14.0905   -5.3282   -2.4937 H   0  0  0  0  0
   15.1207   -4.1635   -3.3149 H   0  0  0  0  0
   13.5788   -1.2854   -1.4513 H   0  0  0  0  0
   15.2513   -1.9649   -3.7646 H   0  0  0  0  0
   15.8636   -1.5868   -2.1386 H   0  0  0  0  0
   15.9537    0.4203   -3.4688 H   0  0  0  0  0
   12.9142    0.2150   -3.8457 H   0  0  0  0  0
   14.0486   -0.1777   -5.1377 H   0  0  0  0  0
   16.1394    0.7745   -5.7040 H   0  0  0  0  0
   17.1790    1.6490   -7.7353 H   0  0  0  0  0
   16.2495    3.6201   -8.8745 H   0  0  0  0  0
   14.5651    5.4036   -9.0257 H   0  0  0  0  0
   12.5644    6.5363   -8.1468 H   0  0  0  0  0
   11.4567    5.6925   -6.0932 H   0  0  0  0  0
   12.3493    3.7204   -4.9255 H   0  0  0  0  0
   14.5149    1.7284   -2.2220 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>
CHEMBL72113

>  <PubChem CID>
14485425

>  <Formula>
C27H34N2O3

>  <Molecular Weight>
434.580000

>  <IUPAC Name>
(6R)-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-/m1/s1

>  <InChI Key>
GYGLUIKOLCBIDX-ZJSXRUAMSA-N

