
 CHEMBL534719

 62 65  0  0  0  0  0  0  0  0999 V2000
    2.6997   -0.8665    0.9649 C   0  0  0  0  0
    2.6804   -0.6799   -0.5594 C   0  0  0  0  0
    1.2302   -0.7827   -1.0611 C   0  0  0  0  0
    0.3956    0.3553   -0.9745 C   0  0  0  0  0
   -0.9227    0.3212   -1.4184 C   0  0  0  0  0
   -1.4604   -0.8456   -1.9422 C   0  0  0  0  0
   -0.6870   -2.0078   -2.0200 C   0  0  0  0  0
   -1.2657   -3.1847   -2.5218 C   0  0  0  0  0
   -0.5262   -4.3620   -2.5859 C   0  0  0  0  0
    0.7951   -4.3799   -2.1522 C   0  0  0  0  0
    1.3952   -3.2205   -1.6552 C   0  0  0  0  0
    0.6698   -2.0011   -1.5813 C   0  0  0  0  0
    3.3323    0.5836   -0.9973 N   0  0  0  0  0
    4.7849    0.7020   -0.7132 C   0  0  0  0  0
    5.6215   -0.3963   -1.4363 C   0  0  0  0  0
    5.4948   -0.2559   -2.9571 C   0  0  0  0  0
    5.9892    1.1272   -3.4023 C   0  0  0  0  0
    5.2017    2.2374   -2.6946 C   0  0  0  0  0
    5.3040    2.1134   -1.1507 C   0  0  0  0  0
    6.6680    2.3055   -0.6521 N   0  0  0  0  0
    7.3934    3.4521   -0.8105 C   0  0  0  0  0
    6.9311    4.4003   -1.4274 O   0  0  0  0  0
    8.7560    3.5639   -0.2143 C   0  0  0  0  0
    9.6195    4.6508   -0.3601 C   0  0  0  0  0
   10.7492    4.3252    0.3658 C   0  0  0  0  0
   11.9361    5.0246    0.5829 C   0  0  0  0  0
   12.9206    4.4208    1.3918 C   0  0  0  0  0
   12.6966    3.1434    1.9574 C   0  0  0  0  0
   11.4891    2.4645    1.7164 C   0  0  0  0  0
   10.5408    3.0891    0.9125 C   0  0  0  0  0
    9.3343    2.6145    0.5656 N   0  0  0  0  0
    3.3875    3.3496    2.0965 Cl  0  0  0  0  0
    3.7366   -0.9190    1.3527 H   0  0  0  0  0
    2.2180   -1.8347    1.2234 H   0  0  0  0  0
    2.1551   -0.0452    1.4738 H   0  0  0  0  0
    3.2486   -1.5060   -0.9866 H   0  0  0  0  0
    0.7577    1.2863   -0.5681 H   0  0  0  0  0
   -1.5355    1.2110   -1.3514 H   0  0  0  0  0
   -2.4919   -0.8473   -2.2752 H   0  0  0  0  0
   -2.2969   -3.1926   -2.8552 H   0  0  0  0  0
   -0.9820   -5.2671   -2.9665 H   0  0  0  0  0
    1.3611   -5.3019   -2.1958 H   0  0  0  0  0
    2.4133   -3.3175   -1.3252 H   0  0  0  0  0
    2.8723    1.3871   -0.5134 H   0  0  0  0  0
    4.9444    0.6254    0.3832 H   0  0  0  0  0
    5.3353   -1.4151   -1.1171 H   0  0  0  0  0
    6.6946   -0.3137   -1.1689 H   0  0  0  0  0
    6.1006   -1.0416   -3.4565 H   0  0  0  0  0
    4.4331   -0.3945   -3.2580 H   0  0  0  0  0
    7.0699    1.2317   -3.1637 H   0  0  0  0  0
    5.8660    1.2261   -4.5022 H   0  0  0  0  0
    5.5564    3.2260   -3.0472 H   0  0  0  0  0
    4.1327    2.1593   -2.9921 H   0  0  0  0  0
    4.6674    2.8979   -0.6867 H   0  0  0  0  0
    7.0877    1.5427   -0.1122 H   0  0  0  0  0
    9.4458    5.5610   -0.9197 H   0  0  0  0  0
   12.0979    6.0016    0.1466 H   0  0  0  0  0
   13.8528    4.9368    1.5822 H   0  0  0  0  0
   13.4552    2.6871    2.5801 H   0  0  0  0  0
   11.3042    1.4870    2.1436 H   0  0  0  0  0
    8.9509    1.6937    0.8661 H   0  0  0  0  0
    2.0839    2.9341    1.9553 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 13  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 31  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL534719

>  <PubChem CID>
11849430

>  <Formula>
C27H30ClN3O

>  <Molecular Weight>
448.007000

>  <IUPAC Name>
N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-1H-indole-2-carboxamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NC3CCCCC3NC(=O)C4=CC5=CC=CC=C5N4.Cl

>  <Isomeric SMILES>
CC(C1=CC=CC2=CC=CC=C21)N[C@@H]3CCCC[C@H]3NC(=O)C4=CC5=CC=CC=C5N4.Cl

>  <InChI Std. ID>
InChI=1S/C27H29N3O.ClH/c1-18(21-13-8-11-19-9-2-4-12-22(19)21)28-24-15-6-7-16-25(24)30-27(31)26-17-20-10-3-5-14-23(20)29-26;/h2-5,8-14,17-18,24-25,28-29H,6-7,15-16H2,1H3,(H,30,31);1H/t18?,24-,25-;/m1./s1

>  <InChI Key>
AGIJLMDKPFJDEN-TVWFESHXSA-N

