
 CHEMBL230617

 71 75  0  0  0  0  0  0  0  0999 V2000
    0.3897   -0.7176   -0.4288 C   0  0  0  0  0
    1.4685   -0.4735    0.6379 C   0  0  0  0  0
    2.1359    0.8953    0.3890 C   0  0  0  0  0
    3.1415    1.2298    1.4152 N   0  0  0  0  0
    4.1891    0.1945    1.4616 C   0  0  0  0  0
    3.6077   -1.1880    1.7581 C   0  0  0  0  0
    2.5299   -1.5986    0.7408 C   0  0  0  0  0
    3.1651   -1.9747   -0.6021 C   0  0  0  0  0
    2.9830   -3.2627   -0.9315 C   0  0  0  0  0
    2.2155   -3.8882    0.1296 C   0  0  0  0  0
    1.7799   -5.1971    0.2370 C   0  0  0  0  0
    1.0439   -5.5584    1.3686 C   0  0  0  0  0
    0.7570   -4.6140    2.3674 C   0  0  0  0  0
    1.2009   -3.2945    2.2512 C   0  0  0  0  0
    1.9316   -2.9416    1.1247 C   0  0  0  0  0
    3.7219    2.5706    1.1903 C   0  0  0  0  0
    2.6930    3.7050    1.2576 C   0  0  0  0  0
    3.5424    4.9649    1.3658 C   0  0  0  0  0
    4.7964    4.5587    2.1700 C   0  0  0  0  0
    4.7095    3.0155    2.2853 C   0  0  0  0  0
    4.7936    5.1802    3.5742 C   0  0  0  0  0
    6.0727    5.0028    1.4318 C   0  0  0  0  0
    6.9462    4.2189    1.0725 O   0  0  0  0  0
    6.1705    6.3620    1.2139 N   0  0  0  0  0
    7.3013    6.9533    0.5304 C   0  0  0  0  0
    7.0147    7.1757   -0.9343 C   0  0  0  0  0
    6.8481    6.0803   -1.7961 C   0  0  0  0  0
    6.5838    6.2597   -3.1616 C   0  0  0  0  0
    6.5130    7.5664   -3.6712 C   0  0  0  0  0
    6.6855    8.6799   -2.8333 C   0  0  0  0  0
    6.9309    8.4709   -1.4649 C   0  0  0  0  0
    6.6251   10.0872   -3.3817 C   0  0  0  0  0
    5.6767   10.8429   -2.7628 F   0  0  0  0  0
    7.7999   10.7565   -3.2222 F   0  0  0  0  0
    6.3390   10.1423   -4.7118 F   0  0  0  0  0
    6.4046    5.0735   -4.0793 C   0  0  0  0  0
    5.3251    5.2115   -4.8991 F   0  0  0  0  0
    7.4747    4.8877   -4.8997 F   0  0  0  0  0
    6.2221    3.8952   -3.4230 F   0  0  0  0  0
   -0.3605    0.0802   -0.4006 H   0  0  0  0  0
   -0.1371   -1.6614   -0.2590 H   0  0  0  0  0
    0.8116   -0.7355   -1.4386 H   0  0  0  0  0
    0.9428   -0.4084    1.6025 H   0  0  0  0  0
    1.3357    1.6438    0.4019 H   0  0  0  0  0
    2.5844    0.9254   -0.6127 H   0  0  0  0  0
    4.9009    0.4103    2.2657 H   0  0  0  0  0
    4.7602    0.1759    0.5250 H   0  0  0  0  0
    3.1828   -1.1770    2.7716 H   0  0  0  0  0
    4.4247   -1.9218    1.7833 H   0  0  0  0  0
    3.7083   -1.2714   -1.2185 H   0  0  0  0  0
    3.3306   -3.7681   -1.8172 H   0  0  0  0  0
    2.0004   -5.9269   -0.5341 H   0  0  0  0  0
    0.6896   -6.5800    1.4781 H   0  0  0  0  0
    0.1827   -4.9142    3.2410 H   0  0  0  0  0
    0.9771   -2.5677    3.0254 H   0  0  0  0  0
    4.2305    2.6026    0.2154 H   0  0  0  0  0
    2.0589    3.6061    2.1473 H   0  0  0  0  0
    2.0435    3.7498    0.3789 H   0  0  0  0  0
    3.8071    5.2973    0.3537 H   0  0  0  0  0
    2.9777    5.7783    1.8345 H   0  0  0  0  0
    5.6793    2.5214    2.1753 H   0  0  0  0  0
    4.3175    2.7267    3.2694 H   0  0  0  0  0
    3.9142    4.8649    4.1464 H   0  0  0  0  0
    4.7823    6.2749    3.5378 H   0  0  0  0  0
    5.6868    4.8804    4.1333 H   0  0  0  0  0
    5.3775    6.9558    1.4117 H   0  0  0  0  0
    8.1928    6.3269    0.6438 H   0  0  0  0  0
    7.5055    7.9058    1.0320 H   0  0  0  0  0
    6.9297    5.0675   -1.3952 H   0  0  0  0  0
    6.3228    7.7136   -4.7360 H   0  0  0  0  0
    7.0681    9.3342   -0.8140 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4 16  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  2  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
  9 51  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 12 13  2  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
 13 54  1  0  0  0
 14 15  2  0  0  0
 14 55  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 19  1  0  0  0
 18 59  1  0  0  0
 18 60  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 21 65  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 66  1  0  0  0
 25 26  1  0  0  0
 25 67  1  0  0  0
 25 68  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 69  1  0  0  0
 28 29  2  0  0  0
 28 36  1  0  0  0
 29 30  1  0  0  0
 29 70  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 71  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 36 39  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL230617

>  <PubChem CID>
44425630

>  <Formula>
C30H32F6N2O

>  <Molecular Weight>
550.589000

>  <IUPAC Name>
(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1CN(CCC12C=CC3=CC=CC=C23)C4CCC(C4)(C)C(=O)NCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
C[C@H]1CN(CC[C@]12C=CC3=CC=CC=C23)[C@@H]4CC[C@](C4)(C)C(=O)NCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C30H32F6N2O/c1-19-18-38(12-11-28(19)10-7-21-5-3-4-6-25(21)28)24-8-9-27(2,16-24)26(39)37-17-20-13-22(29(31,32)33)15-23(14-20)30(34,35)36/h3-7,10,13-15,19,24H,8-9,11-12,16-18H2,1-2H3,(H,37,39)/t19-,24+,27-,28+/m0/s1

>  <InChI Key>
UAKDPJAUOVRMIX-JVRHDVHHSA-N

