
 CHEMBL1079480

 58 62  0  0  0  0  0  0  0  0999 V2000
   15.3871    2.6569    5.9560 C   0  0  0  0  0
   14.7082    1.6265    5.1101 C   0  0  0  0  0
   13.8877    0.7402    5.7226 N   0  0  0  0  0
   13.3020   -0.1791    4.9127 C   0  0  0  0  0
   13.5007   -0.2101    3.5383 C   0  0  0  0  0
   14.3154    0.6828    2.9210 N   0  0  0  0  0
   14.9142    1.5864    3.7356 C   0  0  0  0  0
   12.8538   -1.2161    2.7028 C   0  0  0  0  0
   12.3819   -2.3747    3.1333 N   0  0  0  0  0
   11.8476   -3.0538    2.0707 N   0  0  0  0  0
   11.9794   -2.2985    1.0081 C   0  0  0  0  0
   12.5975   -1.1256    1.3469 N   0  0  0  0  0
   12.8765    0.0076    0.5015 C   0  0  0  0  0
   11.4374   -2.6849   -0.5873 S   0  0  0  0  0
   10.9006   -4.4098   -0.3527 C   0  0  0  0  0
   10.3793   -4.9638   -1.6783 C   0  0  0  0  0
    9.9627   -6.4400   -1.5817 C   0  0  0  0  0
   11.0045   -7.3343   -1.0564 N   0  0  0  0  0
   10.4714   -8.7016   -0.8571 C   0  0  0  0  0
   10.9036   -9.4791   -2.0589 C   0  0  0  0  0
   12.2899  -10.0483   -2.1505 C   0  0  0  0  0
   11.9571   -8.7000   -2.7672 C   0  0  0  0  0
   12.1795   -7.4477   -1.9536 C   0  0  0  0  0
   12.0108   -8.5746   -4.2719 C   0  0  0  0  0
   13.2331   -8.6907   -4.9550 C   0  0  0  0  0
   13.3122   -8.5669   -6.3458 C   0  0  0  0  0
   12.1611   -8.3183   -7.1021 C   0  0  0  0  0
   10.9353   -8.1941   -6.4353 C   0  0  0  0  0
   10.8665   -8.3196   -5.0437 C   0  0  0  0  0
   12.2222   -8.1853   -8.6032 C   0  0  0  0  0
   11.4532   -9.1118   -9.2404 F   0  0  0  0  0
   11.7804   -6.9720   -9.0374 F   0  0  0  0  0
   13.4771   -8.3286   -9.1145 F   0  0  0  0  0
   15.1202    2.5326    7.0103 H   0  0  0  0  0
   15.0841    3.6610    5.6438 H   0  0  0  0  0
   16.4736    2.5646    5.8662 H   0  0  0  0  0
   12.6529   -0.8944    5.4095 H   0  0  0  0  0
   15.5780    2.2897    3.2429 H   0  0  0  0  0
   12.4815    0.9093    0.9782 H   0  0  0  0  0
   12.3949   -0.0986   -0.4714 H   0  0  0  0  0
   13.9580    0.0793    0.3590 H   0  0  0  0  0
   10.1104   -4.4467    0.4057 H   0  0  0  0  0
   11.7560   -4.9919    0.0065 H   0  0  0  0  0
   11.1270   -4.8355   -2.4685 H   0  0  0  0  0
    9.4997   -4.3875   -1.9938 H   0  0  0  0  0
    9.6090   -6.7760   -2.5643 H   0  0  0  0  0
    9.0957   -6.4800   -0.9080 H   0  0  0  0  0
    9.3831   -8.7250   -0.7300 H   0  0  0  0  0
   10.9135   -9.1302    0.0496 H   0  0  0  0  0
   10.0995   -9.9484   -2.6048 H   0  0  0  0  0
   12.9064  -10.0687   -1.2580 H   0  0  0  0  0
   12.4410  -10.8997   -2.8053 H   0  0  0  0  0
   13.0801   -7.5627   -1.3374 H   0  0  0  0  0
   12.3429   -6.5659   -2.5797 H   0  0  0  0  0
   14.1437   -8.8833   -4.3894 H   0  0  0  0  0
   14.2812   -8.6670   -6.8322 H   0  0  0  0  0
   10.0235   -7.9991   -6.9982 H   0  0  0  0  0
    9.9002   -8.2176   -4.5541 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  7 38  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
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 21 52  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1079480

>  <PubChem CID>
11260032

>  <Formula>
C23H25F3N6S

>  <Molecular Weight>
474.550000

>  <IUPAC Name>
(1S,5R)-3-[3-[[4-methyl-5-(5-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=NC=C(N=C1)C2=NN=C(N2C)SCCCN3CC4CC4(C3)C5=CC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
CC1=NC=C(N=C1)C2=NN=C(N2C)SCCCN3C[C@@H]4C[C@@]4(C3)C5=CC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H25F3N6S/c1-15-11-28-19(12-27-15)20-29-30-21(31(20)2)33-9-3-8-32-13-18-10-22(18,14-32)16-4-6-17(7-5-16)23(24,25)26/h4-7,11-12,18H,3,8-10,13-14H2,1-2H3/t18-,22+/m0/s1

>  <InChI Key>
AEXFOTSQBUVBKJ-PGRDOPGGSA-N

