
 CHEMBL603462

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.3974   -2.2155   -0.5020 C   0  0  0  0  0
    2.7178   -1.5627   -0.2419 C   0  0  0  0  0
    3.2624   -0.4094   -0.7996 C   0  0  0  0  0
    4.6173   -0.1657   -0.2870 C   0  0  0  0  0
    4.9416   -1.0808    0.7139 C   0  0  0  0  0
    3.7367   -2.2693    0.9218 S   0  0  0  0  0
    6.1403   -1.1651    1.6083 C   0  0  0  0  0
    5.5025    0.9424   -0.7123 C   0  0  0  0  0
    5.0561    2.0444   -1.0105 O   0  0  0  0  0
    6.8441    0.6151   -0.7537 N   0  0  0  0  0
    7.9478    1.5279   -0.9428 C   0  0  0  0  0
    7.8616    2.9895   -0.5330 C   0  0  0  0  0
    8.6183    2.0422    0.3341 C   0  0  0  0  0
    8.9367    1.0859   -2.0344 C   0  0  0  0  0
    9.5547   -0.1817   -1.9763 C   0  0  0  0  0
   10.5132   -0.5828   -2.9128 C   0  0  0  0  0
   10.9079    0.2920   -3.9256 C   0  0  0  0  0
   10.3023    1.5469   -4.0220 C   0  0  0  0  0
    9.3183    1.9260   -3.0972 C   0  0  0  0  0
   11.9776   -0.1451   -4.8558 C   0  0  0  0  0
   12.3797   -1.2841   -4.9930 O   0  0  0  0  0
   12.5354    0.8838   -5.5164 O   0  0  0  0  0
    2.5825    0.4293   -1.8629 C   0  0  0  0  0
    1.3465    1.0605   -1.2527 C   0  0  0  0  0
    1.4360    2.0204   -0.2305 C   0  0  0  0  0
    0.2808    2.6147    0.3095 C   0  0  0  0  0
   -0.9766    2.2406   -0.1897 C   0  0  0  0  0
   -1.0786    1.3040   -1.2152 C   0  0  0  0  0
    0.0743    0.7275   -1.7478 C   0  0  0  0  0
    0.3653    3.6490    1.4047 C   0  0  0  0  0
   -0.1863    4.8403    1.0373 F   0  0  0  0  0
   -0.3010    3.2679    2.5318 F   0  0  0  0  0
    1.6356    3.9341    1.8030 F   0  0  0  0  0
    1.4603   -3.3050   -0.4039 H   0  0  0  0  0
    1.0437   -2.0127   -1.5162 H   0  0  0  0  0
    0.6492   -1.8513    0.2100 H   0  0  0  0  0
    5.8767   -1.5466    2.6011 H   0  0  0  0  0
    6.5979   -0.1842    1.7629 H   0  0  0  0  0
    6.8886   -1.8375    1.1746 H   0  0  0  0  0
    7.0781   -0.3615   -0.6514 H   0  0  0  0  0
    6.9270    3.3822   -0.1479 H   0  0  0  0  0
    8.4287    3.7374   -1.0741 H   0  0  0  0  0
    9.6983    2.1443    0.3570 H   0  0  0  0  0
    8.1830    1.7891    1.2933 H   0  0  0  0  0
    9.3026   -0.8683   -1.1714 H   0  0  0  0  0
   10.9686   -1.5675   -2.8307 H   0  0  0  0  0
   10.5917    2.2429   -4.8054 H   0  0  0  0  0
    8.8661    2.9106   -3.1973 H   0  0  0  0  0
   13.2573    0.4688   -6.0324 H   0  0  0  0  0
    2.3132   -0.2181   -2.7066 H   0  0  0  0  0
    3.2214    1.2127   -2.2761 H   0  0  0  0  0
    2.4180    2.3121    0.1441 H   0  0  0  0  0
   -1.8822    2.6889    0.2167 H   0  0  0  0  0
   -2.0553    1.0266   -1.6042 H   0  0  0  0  0
   -0.0284    0.0076   -2.5571 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 55  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>
CHEMBL603462

>  <PubChem CID>
24953624

>  <Formula>
C25H22F3NO3S

>  <Molecular Weight>
473.510000

>  <IUPAC Name>
4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoic acid

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C(=C(S1)C)C(=O)NC2(CC2)C3=CC=C(C=C3)C(=O)O)CC4=CC(=CC=C4)C(F)(F)F

>  <Isomeric SMILES>
CC1=C(C(=C(S1)C)C(=O)NC2(CC2)C3=CC=C(C=C3)C(=O)O)CC4=CC(=CC=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H22F3NO3S/c1-14-20(13-16-4-3-5-19(12-16)25(26,27)28)21(15(2)33-14)22(30)29-24(10-11-24)18-8-6-17(7-9-18)23(31)32/h3-9,12H,10-11,13H2,1-2H3,(H,29,30)(H,31,32)

>  <InChI Key>
FFFKIGGQAODEPS-UHFFFAOYSA-N

