
 CHEMBL3929013

 63 66  0  0  0  0  0  0  0  0999 V2000
    3.2016   -0.4844    1.4764 C   0  0  0  0  0
    1.9816   -0.3953    2.3521 C   0  0  0  0  0
    0.8779   -1.2632    2.2055 C   0  0  0  0  0
   -0.2374   -1.1454    3.0687 C   0  0  0  0  0
   -0.2489   -0.1256    4.0335 C   0  0  0  0  0
    0.8320    0.7396    4.1696 C   0  0  0  0  0
    1.9446    0.5966    3.3455 C   0  0  0  0  0
   -1.4170   -2.0807    3.0200 C   0  0  0  0  0
    0.9023   -2.2325    1.1739 N   0  0  0  0  0
    1.5562   -3.5049    1.3877 C   0  0  0  0  0
    1.2310   -4.3300    0.1273 C   0  0  0  0  0
   -0.1281   -3.7436   -0.2970 C   0  0  0  0  0
   -0.1191   -2.3396    0.2383 C   0  0  0  0  0
   -0.8826   -1.4686   -0.1473 O   0  0  0  0  0
    1.1156   -5.8671    0.3496 C   0  0  0  0  0
    1.8025   -6.5105    1.3202 C   0  0  0  0  0
    1.7889   -7.9795    1.6531 C   0  0  0  0  0
    0.3904   -8.8091    0.9311 S   0  0  0  0  0
   -0.8184   -8.3839    1.6129 O   0  0  0  0  0
    0.7110  -10.2195    0.8112 O   0  0  0  0  0
    0.3855   -8.1156   -0.6960 C   0  0  0  0  0
    0.2132   -6.6087   -0.6311 C   0  0  0  0  0
    2.3731   -4.0959   -0.9175 C   0  0  0  0  0
    3.2926   -4.9112   -1.0243 O   0  0  0  0  0
    2.3146   -2.9131   -1.6390 N   0  0  0  0  0
    3.2649   -2.4283   -2.5651 C   0  0  0  0  0
    2.8655   -1.3638   -3.3841 C   0  0  0  0  0
    3.7285   -0.8274   -4.3536 C   0  0  0  0  0
    5.0292   -1.3412   -4.4611 C   0  0  0  0  0
    5.4585   -2.3875   -3.6309 C   0  0  0  0  0
    4.5612   -2.9295   -2.6928 C   0  0  0  0  0
    6.8661   -2.9302   -3.7173 C   0  0  0  0  0
    7.5557   -2.7671   -2.5547 F   0  0  0  0  0
    6.8993   -4.2616   -3.9942 F   0  0  0  0  0
    7.6171   -2.3290   -4.6820 F   0  0  0  0  0
    3.2772    0.2954   -5.2580 C   0  0  0  0  0
    3.8201    1.4916   -4.9059 F   0  0  0  0  0
    3.6256    0.0900   -6.5579 F   0  0  0  0  0
    1.9279    0.4778   -5.2583 F   0  0  0  0  0
    2.9235   -0.6171    0.4265 H   0  0  0  0  0
    3.8356   -1.3160    1.7971 H   0  0  0  0  0
    3.7973    0.4337    1.5313 H   0  0  0  0  0
   -1.1057   -0.0030    4.6932 H   0  0  0  0  0
    0.8064    1.5255    4.9202 H   0  0  0  0  0
    2.7798    1.2828    3.4707 H   0  0  0  0  0
   -1.0827   -3.1231    3.0099 H   0  0  0  0  0
   -2.0394   -1.8826    2.1442 H   0  0  0  0  0
   -2.0536   -1.9660    3.9043 H   0  0  0  0  0
    1.1275   -3.9574    2.2902 H   0  0  0  0  0
    2.6304   -3.3561    1.5367 H   0  0  0  0  0
   -0.2716   -3.7341   -1.3815 H   0  0  0  0  0
   -0.9765   -4.2453    0.1816 H   0  0  0  0  0
    2.4869   -5.9480    1.9537 H   0  0  0  0  0
    2.6993   -8.4570    1.2787 H   0  0  0  0  0
    1.7260   -8.1287    2.7345 H   0  0  0  0  0
   -0.4373   -8.5770   -1.2512 H   0  0  0  0  0
    1.3273   -8.3927   -1.1798 H   0  0  0  0  0
   -0.8293   -6.3964   -0.3635 H   0  0  0  0  0
    0.3701   -6.2137   -1.6420 H   0  0  0  0  0
    1.4758   -2.3494   -1.5803 H   0  0  0  0  0
    1.8592   -0.9534   -3.2950 H   0  0  0  0  0
    5.7132   -0.9198   -5.2002 H   0  0  0  0  0
    4.9195   -3.7334   -2.0534 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 14  2  0  0  0
 15 22  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 17 55  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 36  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 63  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>
CHEMBL3929013

>  <PubChem CID>
51033567

>  <Formula>
C26H24F6N2O4S

>  <Molecular Weight>
574.538000

>  <IUPAC Name>
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-5-oxopyrrolidine-3-carboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)N2CC(CC2=O)(C3=CCS(=O)(=O)CC3)C(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)N2CC(CC2=O)(C3=CCS(=O)(=O)CC3)C(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H24F6N2O4S/c1-15-4-3-5-16(2)22(15)34-14-24(13-21(34)35,17-6-8-39(37,38)9-7-17)23(36)33-20-11-18(25(27,28)29)10-19(12-20)26(30,31)32/h3-6,10-12H,7-9,13-14H2,1-2H3,(H,33,36)

>  <InChI Key>
GSSFYRNBNMKNFN-UHFFFAOYSA-N

