
 CHEMBL557567

 62 64  0  0  0  0  0  0  0  0999 V2000
    6.1231    3.9703   -2.4286 C   0  0  0  0  0
    5.3425    2.8311   -3.1077 C   0  0  0  0  0
    4.9784    3.2911   -4.5244 C   0  0  0  0  0
    3.6320    3.6292   -4.7694 C   0  0  0  0  0
    3.2243    4.1136   -6.0099 C   0  0  0  0  0
    4.1416    4.2677   -7.0410 C   0  0  0  0  0
    5.4863    3.9291   -6.8470 C   0  0  0  0  0
    6.3985    4.0820   -7.9029 C   0  0  0  0  0
    7.7382    3.7396   -7.7308 C   0  0  0  0  0
    8.1812    3.2450   -6.5059 C   0  0  0  0  0
    7.2922    3.0945   -5.4398 C   0  0  0  0  0
    5.9264    3.4329   -5.5864 C   0  0  0  0  0
    6.0466    1.5212   -3.1349 N   0  0  0  0  0
    6.1629    0.8037   -1.8345 C   0  0  0  0  0
    6.3571   -0.7441   -2.0770 C   0  0  0  0  0
    7.8321   -1.1972   -2.2926 C   0  0  0  0  0
    8.6523   -0.0573   -2.8736 C   0  0  0  0  0
    8.6880    1.1308   -1.8792 C   0  0  0  0  0
    7.3936    1.2956   -1.0177 C   0  0  0  0  0
    7.4854    0.5618    0.2451 N   0  0  0  0  0
    6.5803    0.7535    1.2559 C   0  0  0  0  0
    5.6728    1.5608    1.1077 O   0  0  0  0  0
    6.6977    0.0362    2.5697 C   0  0  0  0  0
    7.5739   -1.0524    2.7620 C   0  0  0  0  0
    7.6560   -1.6877    4.0053 C   0  0  0  0  0
    6.8780   -1.2556    5.0831 C   0  0  0  0  0
    5.9998   -0.1708    4.9009 C   0  0  0  0  0
    5.9074    0.4609    3.6574 C   0  0  0  0  0
    7.0031   -1.9076    6.2724 O   0  0  0  0  0
    6.3326   -1.6067    7.4433 C   0  0  0  0  0
    6.7251   -2.4995    8.4220 F   0  0  0  0  0
    6.6481   -0.3256    7.8604 F   0  0  0  0  0
    4.9666   -1.7236    7.2606 F   0  0  0  0  0
   -3.2170    3.3243    1.9006 Cl  0  0  0  0  0
    6.1464    3.8483   -1.3355 H   0  0  0  0  0
    5.5778    4.9265   -2.5756 H   0  0  0  0  0
    7.1445    4.0893   -2.8368 H   0  0  0  0  0
    4.3976    2.7232   -2.5278 H   0  0  0  0  0
    2.8913    3.5370   -3.9843 H   0  0  0  0  0
    2.1864    4.3803   -6.1677 H   0  0  0  0  0
    3.8030    4.6524   -7.9956 H   0  0  0  0  0
    6.0704    4.4647   -8.8625 H   0  0  0  0  0
    8.4352    3.8568   -8.5503 H   0  0  0  0  0
    9.2221    2.9753   -6.3803 H   0  0  0  0  0
    7.6835    2.7047   -4.5179 H   0  0  0  0  0
    5.4732    0.9238   -3.7760 H   0  0  0  0  0
    5.2003    0.9199   -1.2927 H   0  0  0  0  0
    5.9889   -1.3324   -1.2069 H   0  0  0  0  0
    5.7264   -1.0600   -2.9341 H   0  0  0  0  0
    8.3059   -1.4634   -1.3247 H   0  0  0  0  0
    7.8602   -2.1132   -2.9185 H   0  0  0  0  0
    9.6928   -0.3533   -3.1301 H   0  0  0  0  0
    8.1549    0.2414   -3.8210 H   0  0  0  0  0
    9.5531    1.0600   -1.1847 H   0  0  0  0  0
    8.8647    2.0374   -2.4976 H   0  0  0  0  0
    7.3773    2.3510   -0.7251 H   0  0  0  0  0
    8.2955   -0.0493    0.3971 H   0  0  0  0  0
    8.1910   -1.4342    1.9655 H   0  0  0  0  0
    8.3310   -2.5250    4.1311 H   0  0  0  0  0
    5.3847    0.1937    5.7107 H   0  0  0  0  0
    5.2254    1.2956    3.5492 H   0  0  0  0  0
   -2.1580    3.8902    2.5721 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  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 20  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 26  2  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL557567

>  <PubChem CID>
45263450

>  <Formula>
C26H28ClF3N2O2

>  <Molecular Weight>
492.967000

>  <IUPAC Name>
N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethoxy)benzamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NC3CCCCC3NC(=O)C4=CC=C(C=C4)OC(F)(F)F.Cl

>  <Isomeric SMILES>
CC(C1=CC=CC2=CC=CC=C21)N[C@@H]3CCCC[C@H]3NC(=O)C4=CC=C(C=C4)OC(F)(F)F.Cl

>  <InChI Std. ID>
InChI=1S/C26H27F3N2O2.ClH/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)30-23-11-4-5-12-24(23)31-25(32)19-13-15-20(16-14-19)33-26(27,28)29;/h2-3,6-10,13-17,23-24,30H,4-5,11-12H2,1H3,(H,31,32);1H/t17?,23-,24-;/m1./s1

>  <InChI Key>
DUVWTKJNMGYCBL-NSCKWKRSSA-N

