
 SCHEMBL2350626

 48 50  0  0  0  0  0  0  0  0999 V2000
    1.8436    0.5826    1.7818 C   0  0  0  0  0
    2.9233    0.7505    0.7116 C   0  0  0  0  0
    2.5600    0.0566   -0.5887 C   0  0  0  0  0
    3.4318   -0.9038   -1.1274 C   0  0  0  0  0
    3.1429   -1.5327   -2.3413 C   0  0  0  0  0
    1.9764   -1.2081   -3.0388 C   0  0  0  0  0
    1.0957   -0.2601   -2.5078 C   0  0  0  0  0
    1.3866    0.3697   -1.2943 C   0  0  0  0  0
    1.6377   -1.8329   -4.3396 C   0  0  0  0  0
    0.5882   -1.7025   -4.9402 O   0  0  0  0  0
    2.6451   -2.5693   -4.8411 O   0  0  0  0  0
    3.1691    2.1593    0.4581 N   0  0  0  0  0
    4.3546    2.7836    0.7586 C   0  0  0  0  0
    5.3094    2.1882    1.2448 O   0  0  0  0  0
    4.4241    4.2107    0.4211 C   0  0  0  0  0
    3.3623    5.0940    0.4957 C   0  0  0  0  0
    3.7517    6.6883    0.0894 S   0  0  0  0  0
    5.3652    6.2669   -0.1674 C   0  0  0  0  0
    5.6405    4.9224    0.0018 C   0  0  0  0  0
    7.0026    4.3004   -0.1780 C   0  0  0  0  0
    7.0814    3.8195   -1.6107 C   0  0  0  0  0
    6.7050    2.5101   -1.9543 C   0  0  0  0  0
    6.8044    2.0477   -3.2783 C   0  0  0  0  0
    7.2809    2.9187   -4.2687 C   0  0  0  0  0
    7.6636    4.2171   -3.9411 C   0  0  0  0  0
    7.5689    4.6615   -2.6221 C   0  0  0  0  0
    6.4154    0.6374   -3.6473 C   0  0  0  0  0
    5.3336    0.5943   -4.4736 F   0  0  0  0  0
    7.4109   -0.0227   -4.3040 F   0  0  0  0  0
    6.1025   -0.1431   -2.5763 F   0  0  0  0  0
    6.4600    7.5297   -0.5884 Cl  0  0  0  0  0
    1.7321    4.7939    0.9819 Cl  0  0  0  0  0
    2.1665    1.0340    2.7266 H   0  0  0  0  0
    1.6336   -0.4769    1.9655 H   0  0  0  0  0
    0.9032    1.0681    1.4979 H   0  0  0  0  0
    3.8394    0.2978    1.1098 H   0  0  0  0  0
    4.3564   -1.1598   -0.6124 H   0  0  0  0  0
    3.8420   -2.2661   -2.7361 H   0  0  0  0  0
    0.1846    0.0003   -3.0435 H   0  0  0  0  0
    0.6895    1.1121   -0.9117 H   0  0  0  0  0
    2.3043   -2.8778   -5.7064 H   0  0  0  0  0
    2.4302    2.6920    0.0205 H   0  0  0  0  0
    7.1822    3.4766    0.5177 H   0  0  0  0  0
    7.8013    5.0249    0.0201 H   0  0  0  0  0
    6.3492    1.8310   -1.1794 H   0  0  0  0  0
    7.3664    2.5803   -5.3005 H   0  0  0  0  0
    8.0455    4.8831   -4.7115 H   0  0  0  0  0
    7.8946    5.6729   -2.3899 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 12  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 31  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2350626

>  <PubChem CID>
24953284

>  <Formula>
C22H16Cl2F3NO3S

>  <Molecular Weight>
502.329000

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

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(SC(=C2CC3=CC(=CC=C3)C(F)(F)F)Cl)Cl

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(SC(=C2CC3=CC(=CC=C3)C(F)(F)F)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C22H16Cl2F3NO3S/c1-11(13-5-7-14(8-6-13)21(30)31)28-20(29)17-16(18(23)32-19(17)24)10-12-3-2-4-15(9-12)22(25,26)27/h2-9,11H,10H2,1H3,(H,28,29)(H,30,31)/t11-/m0/s1

>  <InChI Key>
ASHWHAHRKQFQAR-NSHDSACASA-N

