
 CHEMBL230616

 68 72  0  0  0  0  0  0  0  0999 V2000
    1.5860   -0.1846   -2.0666 C   0  0  0  0  0
    2.4361   -0.2334   -0.7872 C   0  0  0  0  0
    3.2682    1.0567   -0.6771 C   0  0  0  0  0
    4.0364    1.0938    0.5814 N   0  0  0  0  0
    4.9956   -0.0208    0.6064 C   0  0  0  0  0
    4.2621   -1.3634    0.5607 C   0  0  0  0  0
    3.3337   -1.4926   -0.6612 C   0  0  0  0  0
    4.1443   -1.8046   -1.9232 C   0  0  0  0  0
    3.8536   -3.0031   -2.4544 C   0  0  0  0  0
    2.8348   -3.6224   -1.6271 C   0  0  0  0  0
    2.2068   -4.8465   -1.7773 C   0  0  0  0  0
    1.2391   -5.2146   -0.8381 C   0  0  0  0  0
    0.9162   -4.3621    0.2300 C   0  0  0  0  0
    1.5542   -3.1285    0.3740 C   0  0  0  0  0
    2.5126   -2.7681   -0.5638 C   0  0  0  0  0
    4.6812    2.4048    0.7801 C   0  0  0  0  0
    3.6507    3.5307    0.9732 C   0  0  0  0  0
    4.3469    4.6296    1.7755 C   0  0  0  0  0
    5.6738    4.0393    2.2598 C   0  0  0  0  0
    5.5107    2.5296    2.0676 C   0  0  0  0  0
    6.8676    4.6030    1.4898 C   0  0  0  0  0
    7.6143    3.9133    0.8045 O   0  0  0  0  0
    7.0414    5.9612    1.6504 N   0  0  0  0  0
    8.1139    6.6767    0.9936 C   0  0  0  0  0
    7.7698    7.2206   -0.3778 C   0  0  0  0  0
    6.5298    7.0164   -1.0002 C   0  0  0  0  0
    6.2586    7.5202   -2.2829 C   0  0  0  0  0
    7.2559    8.2437   -2.9538 C   0  0  0  0  0
    8.5074    8.4634   -2.3599 C   0  0  0  0  0
    8.7487    7.9498   -1.0737 C   0  0  0  0  0
    9.5925    9.2304   -3.0791 C   0  0  0  0  0
    9.9777   10.3437   -2.3963 F   0  0  0  0  0
   10.7214    8.4912   -3.2581 F   0  0  0  0  0
    9.2251    9.6600   -4.3180 F   0  0  0  0  0
    4.9195    7.2835   -2.9419 C   0  0  0  0  0
    4.2821    8.4473   -3.2484 F   0  0  0  0  0
    5.0281    6.5960   -4.1114 F   0  0  0  0  0
    4.0483    6.5752   -2.1696 F   0  0  0  0  0
    0.9314    0.6940   -2.0550 H   0  0  0  0  0
    0.9425   -1.0651   -2.1555 H   0  0  0  0  0
    2.2063   -0.1179   -2.9663 H   0  0  0  0  0
    1.7280   -0.2311    0.0549 H   0  0  0  0  0
    2.5656    1.8966   -0.7148 H   0  0  0  0  0
    3.9355    1.1649   -1.5427 H   0  0  0  0  0
    5.5730   -0.0139    1.5370 H   0  0  0  0  0
    5.7147    0.0578   -0.2186 H   0  0  0  0  0
    3.6792   -1.4672    1.4867 H   0  0  0  0  0
    5.0010   -2.1762    0.5808 H   0  0  0  0  0
    4.8751   -1.1249   -2.3401 H   0  0  0  0  0
    4.2822   -3.4503   -3.3364 H   0  0  0  0  0
    2.4523   -5.5055   -2.6028 H   0  0  0  0  0
    0.7284   -6.1696   -0.9354 H   0  0  0  0  0
    0.1595   -4.6647    0.9502 H   0  0  0  0  0
    1.2997   -2.4695    1.1979 H   0  0  0  0  0
    5.3206    2.6426   -0.0815 H   0  0  0  0  0
    2.7807    3.1737    1.5396 H   0  0  0  0  0
    3.2826    3.9180    0.0171 H   0  0  0  0  0
    4.4658    5.5278    1.1638 H   0  0  0  0  0
    3.7202    4.9089    2.6306 H   0  0  0  0  0
    5.8440    4.2670    3.3191 H   0  0  0  0  0
    6.4705    2.0076    1.9992 H   0  0  0  0  0
    4.9597    2.1105    2.9198 H   0  0  0  0  0
    6.3826    6.4909    2.2048 H   0  0  0  0  0
    8.9852    6.0172    0.9109 H   0  0  0  0  0
    8.3735    7.5143    1.6511 H   0  0  0  0  0
    5.7560    6.4431   -0.4958 H   0  0  0  0  0
    7.0537    8.6323   -3.9533 H   0  0  0  0  0
    9.7248    8.1125   -0.6136 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4 16  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  2  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 12 13  2  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 14 15  2  0  0  0
 14 54  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 19  1  0  0  0
 18 58  1  0  0  0
 18 59  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 60  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 63  1  0  0  0
 24 25  1  0  0  0
 24 64  1  0  0  0
 24 65  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 66  1  0  0  0
 27 28  2  0  0  0
 27 35  1  0  0  0
 28 29  1  0  0  0
 28 67  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 68  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
M  END

>  <Chemical Name>
CHEMBL230616

>  <PubChem CID>
44425629

>  <Formula>
C29H30F6N2O

>  <Molecular Weight>
536.562000

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

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

>  <InChI Std. ID>
InChI=1S/C29H30F6N2O/c1-18-17-37(11-10-27(18)9-8-20-4-2-3-5-25(20)27)24-7-6-21(14-24)26(38)36-16-19-12-22(28(30,31)32)15-23(13-19)29(33,34)35/h2-5,8-9,12-13,15,18,21,24H,6-7,10-11,14,16-17H2,1H3,(H,36,38)/t18-,21-,24+,27+/m0/s1

>  <InChI Key>
MGXIAUQCPAQVBR-VKYMOPELSA-N

