
 CHEMBL388675

 72 76  0  0  0  0  0  0  0  0999 V2000
    1.1667    0.0965    2.0070 C   0  0  0  0  0
    2.1598    0.2466    0.8444 C   0  0  0  0  0
    2.6007    1.7228    0.7358 C   0  0  0  0  0
    3.6149    1.9169   -0.3102 N   0  0  0  0  0
    3.1042    1.4834   -1.6224 C   0  0  0  0  0
    2.6772    0.0158   -1.6105 C   0  0  0  0  0
    1.6318   -0.2745   -0.5185 C   0  0  0  0  0
    0.2637    0.2958   -0.9054 C   0  0  0  0  0
   -0.6778   -0.6474   -1.0673 C   0  0  0  0  0
   -0.0608   -1.9361   -0.8151 C   0  0  0  0  0
   -0.6291   -3.1973   -0.8536 C   0  0  0  0  0
    0.1835   -4.2971   -0.5670 C   0  0  0  0  0
    1.5403   -4.1213   -0.2496 C   0  0  0  0  0
    2.1052   -2.8441   -0.2112 C   0  0  0  0  0
    1.2926   -1.7554   -0.4951 C   0  0  0  0  0
    4.1674    3.2799   -0.3925 C   0  0  0  0  0
    3.1849    4.4306   -0.6206 C   0  0  0  0  0
    4.0766    5.6576   -0.4670 C   0  0  0  0  0
    5.0673    5.3002    0.6650 C   0  0  0  0  0
    4.9681    3.7611    0.8313 C   0  0  0  0  0
    4.6934    5.9831    2.0023 C   0  0  0  0  0
    3.6096    6.5285    2.1976 O   0  0  0  0  0
    5.6579    5.9030    2.9868 N   0  0  0  0  0
    5.5033    6.6224    4.2275 C   0  0  0  0  0
    6.7921    6.6859    5.0087 C   0  0  0  0  0
    6.8804    6.1180    6.2878 C   0  0  0  0  0
    8.0641    6.2036    7.0387 C   0  0  0  0  0
    9.1746    6.8646    6.4868 C   0  0  0  0  0
    9.1119    7.4405    5.2089 C   0  0  0  0  0
    7.9135    7.3470    4.4818 C   0  0  0  0  0
   10.3010    8.1581    4.6127 C   0  0  0  0  0
   10.7202    7.5883    3.4498 F   0  0  0  0  0
   10.0262    9.4579    4.3154 F   0  0  0  0  0
   11.3883    8.1829    5.4316 F   0  0  0  0  0
    8.1547    5.6103    8.4260 C   0  0  0  0  0
    9.1467    4.6840    8.5303 F   0  0  0  0  0
    8.4190    6.5514    9.3734 F   0  0  0  0  0
    7.0137    4.9852    8.8276 F   0  0  0  0  0
    6.7991    5.7874    0.1908 S   0  0  0  0  0
    6.5927    7.5828    0.0245 C   0  0  0  0  0
    1.6297    0.4195    2.9460 H   0  0  0  0  0
    0.8586   -0.9448    2.1413 H   0  0  0  0  0
    0.2692    0.7050    1.8576 H   0  0  0  0  0
    3.0488   -0.3425    1.1166 H   0  0  0  0  0
    3.0100    2.0084    1.7099 H   0  0  0  0  0
    1.7245    2.3575    0.5592 H   0  0  0  0  0
    3.8915    1.5899   -2.3791 H   0  0  0  0  0
    2.2651    2.1104   -1.9467 H   0  0  0  0  0
    3.5695   -0.6066   -1.4532 H   0  0  0  0  0
    2.2938   -0.2542   -2.6041 H   0  0  0  0  0
    0.0742    1.3529   -1.0325 H   0  0  0  0  0
   -1.7121   -0.5037   -1.3344 H   0  0  0  0  0
   -1.6770   -3.3337   -1.0979 H   0  0  0  0  0
   -0.2379   -5.2992   -0.5895 H   0  0  0  0  0
    2.1567   -4.9900   -0.0303 H   0  0  0  0  0
    3.1536   -2.7130    0.0364 H   0  0  0  0  0
    4.8838    3.2804   -1.2286 H   0  0  0  0  0
    2.3937    4.4534    0.1366 H   0  0  0  0  0
    2.7174    4.4014   -1.6092 H   0  0  0  0  0
    4.5905    5.8227   -1.4222 H   0  0  0  0  0
    3.4785    6.5523   -0.2678 H   0  0  0  0  0
    5.9392    3.2565    0.8878 H   0  0  0  0  0
    4.4423    3.5269    1.7630 H   0  0  0  0  0
    6.5709    5.5468    2.7232 H   0  0  0  0  0
    4.7128    6.1248    4.8005 H   0  0  0  0  0
    5.1573    7.6413    4.0156 H   0  0  0  0  0
    6.0134    5.6096    6.7115 H   0  0  0  0  0
   10.0967    6.9340    7.0672 H   0  0  0  0  0
    7.8534    7.8042    3.4931 H   0  0  0  0  0
    7.5610    8.0240   -0.2289 H   0  0  0  0  0
    6.2545    8.0290    0.9630 H   0  0  0  0  0
    5.8889    7.8235   -0.7755 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4 16  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
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  6  7  1  0  0  0
  6 49  1  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  2  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
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 18 19  1  0  0  0
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 19 39  1  0  0  0
 19 21  1  0  0  0
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 21 22  2  0  0  0
 23 24  1  0  0  0
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 27 28  2  0  0  0
 27 35  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 31  1  0  0  0
 30 69  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 39 40  1  0  0  0
 40 70  1  0  0  0
 40 71  1  0  0  0
 40 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL388675

>  <PubChem CID>
44425642

>  <Formula>
C30H32F6N2OS

>  <Molecular Weight>
582.649000

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

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C30H32F6N2OS/c1-19-18-38(12-11-27(19)9-7-21-5-3-4-6-25(21)27)24-8-10-28(16-24,40-2)26(39)37-17-20-13-22(29(31,32)33)15-23(14-20)30(34,35)36/h3-7,9,13-15,19,24H,8,10-12,16-18H2,1-2H3,(H,37,39)/t19-,24+,27+,28+/m0/s1

>  <InChI Key>
AJPSXOQDVAYDLP-YDWZHMMXSA-N

