
 CHEMBL2381082

 63 67  0  0  0  0  0  0  0  0999 V2000
    7.6338    4.0231   -1.1880 C   0  0  0  0  0
    6.4073    4.6924   -0.1028 S   0  0  0  0  0
    6.4667    3.9376    1.1351 O   0  0  0  0  0
    6.5645    6.1340   -0.1205 O   0  0  0  0  0
    4.8202    4.3490   -0.8184 C   0  0  0  0  0
    3.6967    4.8468   -0.1587 C   0  0  0  0  0
    2.3947    4.7374   -0.7104 C   0  0  0  0  0
    2.2220    4.1187   -1.9744 C   0  0  0  0  0
    3.3927    3.5801   -2.5813 C   0  0  0  0  0
    4.6696    3.6815   -2.0199 C   0  0  0  0  0
    0.9647    4.0484   -2.7669 C   0  0  0  0  0
    0.0628    5.1215   -2.8575 C   0  0  0  0  0
   -1.1020    5.0301   -3.6317 C   0  0  0  0  0
   -1.3678    3.8836   -4.3756 C   0  0  0  0  0
   -0.4809    2.8163   -4.3297 C   0  0  0  0  0
    0.6569    2.8930   -3.5222 C   0  0  0  0  0
    1.3748    5.4745    0.0949 C   0  0  0  0  0
    1.7574    6.5250    0.6154 O   0  0  0  0  0
    0.0828    5.0140    0.3091 N   0  0  0  0  0
   -0.2686    3.6036    0.3317 C   0  0  0  0  0
   -1.6130    3.5520    1.0072 C   0  0  0  0  0
   -2.6419    2.5252    0.5798 C   0  0  0  0  0
   -1.9658    2.3896    1.9109 C   0  0  0  0  0
   -2.0784    4.9445    1.3256 C   0  0  0  0  0
   -0.8399    5.8267    1.1314 C   0  0  0  0  0
   -1.2403    7.1928    0.5014 C   0  0  0  0  0
   -0.2387    8.2272    0.7524 N   0  0  0  0  0
   -0.0586    9.2108   -0.2125 C   0  0  0  0  0
    1.2229    9.4642   -0.5365 N   0  0  0  0  0
    1.4888   10.4482   -1.4219 C   0  0  0  0  0
    0.5157   11.2206   -2.0264 C   0  0  0  0  0
   -0.8119   10.9469   -1.6865 C   0  0  0  0  0
   -1.1020    9.9401   -0.7663 C   0  0  0  0  0
    0.8876   12.3039   -2.9871 C   0  0  0  0  0
    0.3644   12.1004   -4.2285 F   0  0  0  0  0
    0.4402   13.5284   -2.5933 F   0  0  0  0  0
    2.2300   12.4412   -3.1703 F   0  0  0  0  0
    7.5353    4.4783   -2.1751 H   0  0  0  0  0
    7.5190    2.9387   -1.2360 H   0  0  0  0  0
    8.6155    4.2670   -0.7749 H   0  0  0  0  0
    3.8389    5.3824    0.7837 H   0  0  0  0  0
    3.3270    3.1118   -3.5637 H   0  0  0  0  0
    5.5084    3.2694   -2.5695 H   0  0  0  0  0
    0.2519    6.0514   -2.3270 H   0  0  0  0  0
   -1.7949    5.8674   -3.6635 H   0  0  0  0  0
   -2.2588    3.8258   -4.9950 H   0  0  0  0  0
   -0.6685    1.9236   -4.9220 H   0  0  0  0  0
    1.3149    2.0256   -3.5000 H   0  0  0  0  0
    0.4938    3.0512    0.8908 H   0  0  0  0  0
   -0.3312    3.2123   -0.6818 H   0  0  0  0  0
   -2.3789    1.8240   -0.2041 H   0  0  0  0  0
   -3.6888    2.8103    0.5736 H   0  0  0  0  0
   -2.5544    2.5815    2.8014 H   0  0  0  0  0
   -1.2482    1.5847    2.0294 H   0  0  0  0  0
   -2.8804    5.2301    0.6350 H   0  0  0  0  0
   -2.4657    5.0381    2.3461 H   0  0  0  0  0
   -0.3528    5.9827    2.1042 H   0  0  0  0  0
   -2.1769    7.5374    0.9581 H   0  0  0  0  0
   -1.4204    7.0550   -0.5723 H   0  0  0  0  0
    0.7062    7.8252    0.8677 H   0  0  0  0  0
    2.5486   10.5945   -1.6220 H   0  0  0  0  0
   -1.6223   11.5274   -2.1222 H   0  0  0  0  0
   -2.1254    9.7444   -0.4714 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 47  1  0  0  0
 16 48  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 25  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2381082

>  <PubChem CID>
71602415

>  <Formula>
C27H26F3N3O3S

>  <Molecular Weight>
529.578000

>  <IUPAC Name>
(5-methylsulfonyl-2-phenylphenyl)-[(6S)-6-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CS(=O)(=O)C1=CC(=C(C=C1)C2=CC=CC=C2)C(=O)N3CC4(CC4)CC3CNC5=NC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC(=C(C=C1)C2=CC=CC=C2)C(=O)N3CC4(CC4)C[C@H]3CNC5=NC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C27H26F3N3O3S/c1-37(35,36)21-8-9-22(18-5-3-2-4-6-18)23(13-21)25(34)33-17-26(11-12-26)14-20(33)16-32-24-10-7-19(15-31-24)27(28,29)30/h2-10,13,15,20H,11-12,14,16-17H2,1H3,(H,31,32)/t20-/m0/s1

>  <InChI Key>
AHGOELWGQXYWHB-FQEVSTJZSA-N

