
 CHEMBL603690

 54 56  0  0  0  0  0  0  0  0999 V2000
    0.7873    0.0552   -2.1672 C   0  0  0  0  0
    1.5001   -0.3086   -0.9029 C   0  0  0  0  0
    2.2879    0.5012   -0.0913 C   0  0  0  0  0
    2.8092   -0.2486    1.0508 C   0  0  0  0  0
    2.4286   -1.5834    0.9912 C   0  0  0  0  0
    1.4074   -1.9099   -0.3326 S   0  0  0  0  0
    2.7915   -2.6967    1.9231 C   0  0  0  0  0
    3.6874    0.2545    2.1155 C   0  0  0  0  0
    4.6770   -0.3597    2.4987 O   0  0  0  0  0
    3.2768    1.4456    2.6657 N   0  0  0  0  0
    4.0271    2.1180    3.7093 C   0  0  0  0  0
    4.2153    3.5908    3.3350 C   0  0  0  0  0
    3.3623    1.9022    5.0585 C   0  0  0  0  0
    3.7614    0.8078    5.8441 C   0  0  0  0  0
    3.1957    0.5823    7.1024 C   0  0  0  0  0
    2.2103    1.4434    7.5943 C   0  0  0  0  0
    1.7823    2.5183    6.8090 C   0  0  0  0  0
    2.3484    2.7408    5.5486 C   0  0  0  0  0
    1.6561    1.1822    8.9444 C   0  0  0  0  0
    1.9536    0.2536    9.6729 O   0  0  0  0  0
    0.7617    2.1106    9.3301 O   0  0  0  0  0
    2.5668    1.9509   -0.3993 C   0  0  0  0  0
    3.8844    2.1112   -1.1348 C   0  0  0  0  0
    4.3346    3.4278   -1.3471 C   0  0  0  0  0
    5.5223    3.6904   -2.0365 C   0  0  0  0  0
    6.3003    2.6398   -2.5351 C   0  0  0  0  0
    5.8527    1.3263   -2.3441 C   0  0  0  0  0
    4.6609    1.0664   -1.6573 C   0  0  0  0  0
    7.5848    2.9022   -3.2804 C   0  0  0  0  0
    8.6266    2.1595   -2.8127 F   0  0  0  0  0
    7.4854    2.6126   -4.6075 F   0  0  0  0  0
    7.9962    4.2001   -3.2133 F   0  0  0  0  0
    0.5291   -0.8241   -2.7665 H   0  0  0  0  0
    1.4137    0.6995   -2.7931 H   0  0  0  0  0
   -0.1363    0.5947   -1.9343 H   0  0  0  0  0
    2.2391   -3.6174    1.7069 H   0  0  0  0  0
    2.5716   -2.4162    2.9583 H   0  0  0  0  0
    3.8595   -2.9248    1.8423 H   0  0  0  0  0
    2.3251    1.7374    2.4971 H   0  0  0  0  0
    5.0353    1.6868    3.7574 H   0  0  0  0  0
    3.2606    4.0935    3.1443 H   0  0  0  0  0
    4.8059    3.6765    2.4155 H   0  0  0  0  0
    4.7395    4.1375    4.1262 H   0  0  0  0  0
    4.5269    0.1224    5.4784 H   0  0  0  0  0
    3.5334   -0.2642    7.6972 H   0  0  0  0  0
    1.0098    3.1941    7.1700 H   0  0  0  0  0
    1.9890    3.5854    4.9662 H   0  0  0  0  0
    0.4999    1.8208   10.2292 H   0  0  0  0  0
    2.5850    2.5491    0.5148 H   0  0  0  0  0
    1.7647    2.3657   -1.0218 H   0  0  0  0  0
    3.7523    4.2696   -0.9751 H   0  0  0  0  0
    5.8360    4.7232   -2.1808 H   0  0  0  0  0
    6.4342    0.4894   -2.7301 H   0  0  0  0  0
    4.3641    0.0258   -1.5429 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 22  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 36  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 54  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL603690

>  <PubChem CID>
24952927

>  <Formula>
C24H22F3NO3S

>  <Molecular Weight>
461.499000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C(=C(S1)C)C(=O)NC(C)C2=CC=C(C=C2)C(=O)O)CC3=CC=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
CC1=C(C(=C(S1)C)C(=O)N[C@@H](C)C2=CC=C(C=C2)C(=O)O)CC3=CC=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H22F3NO3S/c1-13(17-6-8-18(9-7-17)23(30)31)28-22(29)21-15(3)32-14(2)20(21)12-16-4-10-19(11-5-16)24(25,26)27/h4-11,13H,12H2,1-3H3,(H,28,29)(H,30,31)/t13-/m0/s1

>  <InChI Key>
DOTIWNYTQPDMBR-ZDUSSCGKSA-N

