
 CHEMBL558961

 62 64  0  0  0  0  0  0  0  0999 V2000
    1.9949   -0.7881   -1.1389 C   0  0  0  0  0
    3.0788    0.1581   -0.5944 C   0  0  0  0  0
    3.1164    0.0834    0.9348 C   0  0  0  0  0
    3.4620   -1.1561    1.5146 C   0  0  0  0  0
    3.5318   -1.3108    2.8946 C   0  0  0  0  0
    3.2685   -0.2382    3.7356 C   0  0  0  0  0
    2.9287    1.0109    3.2041 C   0  0  0  0  0
    2.6757    2.0838    4.0732 C   0  0  0  0  0
    2.3374    3.3371    3.5675 C   0  0  0  0  0
    2.2417    3.5307    2.1927 C   0  0  0  0  0
    2.4854    2.4789    1.3098 C   0  0  0  0  0
    2.8419    1.1935    1.7937 C   0  0  0  0  0
    4.3871   -0.2028   -1.1706 N   0  0  0  0  0
    5.5411    0.6491   -0.7683 C   0  0  0  0  0
    6.8435    0.0545   -1.3690 C   0  0  0  0  0
    6.8908    0.2023   -2.9056 C   0  0  0  0  0
    6.6999    1.6653   -3.3318 C   0  0  0  0  0
    5.4033    2.2414   -2.7396 C   0  0  0  0  0
    5.4001    2.1507   -1.1911 C   0  0  0  0  0
    6.4706    2.9561   -0.5555 N   0  0  0  0  0
    6.2591    4.7187   -0.6946 S   0  0  0  0  0
    5.1093    5.0698    0.2629 O   0  0  0  0  0
    7.4617    5.3029    0.0627 O   0  0  0  0  0
    6.1006    5.4598   -2.3207 C   0  0  0  0  0
    4.9663    6.2108   -2.6457 C   0  0  0  0  0
    4.8168    6.7310   -3.9325 C   0  0  0  0  0
    5.7938    6.4962   -4.9045 C   0  0  0  0  0
    6.9395    5.7423   -4.5896 C   0  0  0  0  0
    7.0894    5.2351   -3.2884 C   0  0  0  0  0
    7.9984    5.4528   -5.6251 C   0  0  0  0  0
    9.2101    5.9688   -5.2049 F   0  0  0  0  0
    8.1214    4.0834   -5.7811 F   0  0  0  0  0
    7.6834    6.0064   -6.8534 F   0  0  0  0  0
    0.2480    2.4657   -2.0799 Cl  0  0  0  0  0
    1.9435   -0.7114   -2.2460 H   0  0  0  0  0
    1.0016   -0.5093   -0.7282 H   0  0  0  0  0
    2.2058   -1.8467   -0.8812 H   0  0  0  0  0
    2.7879    1.1429   -0.9821 H   0  0  0  0  0
    3.6835   -2.0106    0.8879 H   0  0  0  0  0
    3.7961   -2.2728    3.3156 H   0  0  0  0  0
    3.3330   -0.3808    4.8084 H   0  0  0  0  0
    2.7438    1.9502    5.1473 H   0  0  0  0  0
    2.1470    4.1595    4.2442 H   0  0  0  0  0
    1.9751    4.5068    1.8070 H   0  0  0  0  0
    2.3893    2.7026    0.2644 H   0  0  0  0  0
    4.2907   -0.2604   -2.2060 H   0  0  0  0  0
    5.6310    0.5992    0.3385 H   0  0  0  0  0
    6.9360   -1.0175   -1.0908 H   0  0  0  0  0
    7.7276    0.5673   -0.9386 H   0  0  0  0  0
    7.8609   -0.1740   -3.2914 H   0  0  0  0  0
    6.0972   -0.4136   -3.3739 H   0  0  0  0  0
    7.5708    2.2648   -2.9997 H   0  0  0  0  0
    6.6646    1.7298   -4.4408 H   0  0  0  0  0
    5.2488    3.2710   -3.0838 H   0  0  0  0  0
    4.5361    1.6852   -3.1503 H   0  0  0  0  0
    4.4431    2.5493   -0.8108 H   0  0  0  0  0
    7.4335    2.7144   -0.8650 H   0  0  0  0  0
    4.1943    6.3820   -1.9063 H   0  0  0  0  0
    3.9343    7.3062   -4.1821 H   0  0  0  0  0
    5.6491    6.8971   -5.8998 H   0  0  0  0  0
    7.9615    4.6448   -3.0361 H   0  0  0  0  0
   -0.4862    1.6815   -1.2205 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
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 15 49  1  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
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 18 19  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 61  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>
CHEMBL558961

>  <PubChem CID>
11849342

>  <Formula>
C25H28ClF3N2O2S

>  <Molecular Weight>
513.016000

>  <IUPAC Name>
N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NC3CCCCC3NS(=O)(=O)C4=CC=CC(=C4)C(F)(F)F.Cl

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

>  <InChI Std. ID>
InChI=1S/C25H27F3N2O2S.ClH/c1-17(21-13-6-9-18-8-2-3-12-22(18)21)29-23-14-4-5-15-24(23)30-33(31,32)20-11-7-10-19(16-20)25(26,27)28;/h2-3,6-13,16-17,23-24,29-30H,4-5,14-15H2,1H3;1H/t17?,23-,24-;/m1./s1

>  <InChI Key>
IHTALOITCHUVOI-NSCKWKRSSA-N

