
 CHEMBL70679

 66 68  0  0  0  0  0  0  0  0999 V2000
    6.7924    1.7821   -8.3634 C   0  0  0  0  0
    7.0196    1.0213   -7.0912 C   0  0  0  0  0
    6.1109    0.0503   -6.6612 C   0  0  0  0  0
    6.3001   -0.6073   -5.4402 C   0  0  0  0  0
    7.3824   -0.2836   -4.6141 C   0  0  0  0  0
    8.2978    0.6738   -5.0535 C   0  0  0  0  0
    8.1167    1.3232   -6.2796 C   0  0  0  0  0
    7.4733   -0.9435   -3.3701 N   0  0  0  0  0
    8.2908   -0.5987   -2.3110 C   0  0  0  0  0
    9.0947    0.3301   -2.2798 O   0  0  0  0  0
    8.1338   -1.5022   -1.1054 C   0  0  0  0  0
    9.0127   -2.7450   -1.1958 C   0  0  0  0  0
   10.5121   -2.4179   -1.1757 C   0  0  0  0  0
   11.3411   -3.7037   -1.1087 C   0  0  0  0  0
   12.8462   -3.4971   -1.3793 C   0  0  0  0  0
   13.4924   -2.5601   -0.3543 C   0  0  0  0  0
   13.5803   -4.7760   -1.3161 N   0  0  0  0  0
   13.2844   -5.6521   -2.4578 C   0  0  0  0  0
   14.1366   -6.9361   -2.4831 C   0  0  0  0  0
   13.9578   -7.8267   -1.2387 C   0  0  0  0  0
   12.5668   -8.0658   -0.9931 O   0  0  0  0  0
   12.2431   -8.6161    0.2260 C   0  0  0  0  0
   13.1227   -9.4206    0.9590 C   0  0  0  0  0
   12.7305   -9.9589    2.1827 C   0  0  0  0  0
   11.4557   -9.7031    2.6820 C   0  0  0  0  0
   10.5481   -8.9150    1.9606 C   0  0  0  0  0
    9.2609   -8.6679    2.4659 C   0  0  0  0  0
    8.3476   -7.8920    1.7531 C   0  0  0  0  0
    8.7097   -7.3536    0.5240 C   0  0  0  0  0
    9.9872   -7.5877    0.0101 C   0  0  0  0  0
   10.9338   -8.3669    0.7114 C   0  0  0  0  0
   13.7883   -7.6655   -3.6719 O   0  0  0  0  0
    6.1409    1.2277   -9.0465 H   0  0  0  0  0
    7.7395    1.9582   -8.8839 H   0  0  0  0  0
    6.3245    2.7465   -8.1407 H   0  0  0  0  0
    5.2414   -0.1937   -7.2675 H   0  0  0  0  0
    5.5680   -1.3497   -5.1344 H   0  0  0  0  0
    9.1706    0.9403   -4.4657 H   0  0  0  0  0
    8.8394    2.0759   -6.5879 H   0  0  0  0  0
    6.7889   -1.6691   -3.2012 H   0  0  0  0  0
    7.0824   -1.8000   -1.0152 H   0  0  0  0  0
    8.3685   -0.9233   -0.2047 H   0  0  0  0  0
    8.7752   -3.3049   -2.1085 H   0  0  0  0  0
    8.7760   -3.3987   -0.3473 H   0  0  0  0  0
   10.7372   -1.7825   -0.3119 H   0  0  0  0  0
   10.7808   -1.8572   -2.0783 H   0  0  0  0  0
   10.9302   -4.3980   -1.8498 H   0  0  0  0  0
   11.1975   -4.1720   -0.1262 H   0  0  0  0  0
   12.9834   -3.0452   -2.3700 H   0  0  0  0  0
   13.3931   -2.9473    0.6660 H   0  0  0  0  0
   13.0416   -1.5632   -0.3843 H   0  0  0  0  0
   14.5612   -2.4319   -0.5637 H   0  0  0  0  0
   13.3208   -5.2543   -0.4517 H   0  0  0  0  0
   13.4653   -5.1107   -3.3955 H   0  0  0  0  0
   12.2274   -5.9388   -2.4766 H   0  0  0  0  0
   15.1958   -6.6700   -2.5790 H   0  0  0  0  0
   14.4151   -7.3347   -0.3717 H   0  0  0  0  0
   14.4539   -8.7867   -1.4226 H   0  0  0  0  0
   14.1152   -9.6605    0.5937 H   0  0  0  0  0
   13.4174  -10.5849    2.7467 H   0  0  0  0  0
   11.1712  -10.1338    3.6399 H   0  0  0  0  0
    8.9575   -9.0835    3.4250 H   0  0  0  0  0
    7.3548   -7.7132    2.1571 H   0  0  0  0  0
    8.0001   -6.7539   -0.0393 H   0  0  0  0  0
   10.2464   -7.1595   -0.9564 H   0  0  0  0  0
   14.2961   -8.4938   -3.6730 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>
CHEMBL70679

>  <PubChem CID>
14485421

>  <Formula>
C27H34N2O3

>  <Molecular Weight>
434.580000

>  <IUPAC Name>
(6R)-6-[[(2S)-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-QPPBQGQZSA-N

