
 CHEMBL271423

 73 75  0  0  0  0  0  0  0  0999 V2000
   11.6918    7.4525    2.4241 C   0  0  0  0  0
   10.3050    6.8519    2.2736 C   0  0  0  0  0
   10.3031    5.5500    1.0543 S   0  0  0  0  0
   10.5825    6.1527   -0.2368 O   0  0  0  0  0
   11.1237    4.4634    1.5536 O   0  0  0  0  0
    8.6085    4.9663    1.0076 C   0  0  0  0  0
    8.5356    3.8843   -0.0604 C   0  0  0  0  0
    7.1846    3.4156   -0.3935 N   0  0  0  0  0
    6.6857    2.1211    0.1517 C   0  0  0  0  0
    7.7475    1.2204    0.7952 C   0  0  0  0  0
    5.5295    2.3173    1.1173 C   0  0  0  0  0
    5.3621    3.3832    1.8985 N   0  0  0  0  0
    4.3008    3.1051    2.7302 C   0  0  0  0  0
    3.8382    1.8398    2.4683 C   0  0  0  0  0
    4.5991    1.3196    1.4449 N   0  0  0  0  0
    4.4099   -0.0074    0.9461 C   0  0  0  0  0
    3.9521   -1.0037    1.8300 C   0  0  0  0  0
    3.7253   -2.3109    1.3854 C   0  0  0  0  0
    3.9511   -2.6443    0.0501 C   0  0  0  0  0
    4.3989   -1.6588   -0.8350 C   0  0  0  0  0
    4.6148   -0.3433   -0.3942 C   0  0  0  0  0
    3.7014   -3.9809   -0.4106 C   0  0  0  0  0
    3.4942   -5.0608   -0.7755 N   0  0  0  0  0
    3.7477    4.1064    3.7243 C   0  0  0  0  0
    3.0279    3.3955    4.8953 C   0  0  0  0  0
    4.8717    4.9688    4.3236 C   0  0  0  0  0
    2.7282    5.0187    3.0178 C   0  0  0  0  0
    6.3948    4.0147   -1.3856 C   0  0  0  0  0
    5.3084    3.5299   -1.7239 O   0  0  0  0  0
    6.9163    5.2537   -2.1237 C   0  0  0  0  0
    7.4520    4.9111   -3.5016 C   0  0  0  0  0
    6.5657    4.7267   -4.5773 C   0  0  0  0  0
    7.0362    4.3514   -5.8479 C   0  0  0  0  0
    8.3993    4.1308   -6.0176 C   0  0  0  0  0
    9.2943    4.3208   -4.9717 C   0  0  0  0  0
    8.8248    4.7266   -3.7223 C   0  0  0  0  0
    8.8724    3.7286   -7.2047 F   0  0  0  0  0
    6.1153    4.1572   -7.0137 C   0  0  0  0  0
    6.5402    4.7854   -8.1455 F   0  0  0  0  0
    5.9515    2.8467   -7.3447 F   0  0  0  0  0
    4.8586    4.6382   -6.7867 F   0  0  0  0  0
   11.6750    8.2879    3.1300 H   0  0  0  0  0
   12.0707    7.8235    1.4657 H   0  0  0  0  0
   12.4047    6.7077    2.7936 H   0  0  0  0  0
    9.5931    7.6128    1.9422 H   0  0  0  0  0
    9.9670    6.4224    3.2204 H   0  0  0  0  0
    7.9676    5.8211    0.7758 H   0  0  0  0  0
    8.3504    4.5759    1.9955 H   0  0  0  0  0
    9.1800    3.0483    0.2157 H   0  0  0  0  0
    8.9907    4.2474   -0.9800 H   0  0  0  0  0
    6.3390    1.5922   -0.7337 H   0  0  0  0  0
    8.1865    1.6824    1.6862 H   0  0  0  0  0
    8.5490    0.9954    0.0829 H   0  0  0  0  0
    7.3242    0.2599    1.1061 H   0  0  0  0  0
    3.0010    1.3009    2.8876 H   0  0  0  0  0
    3.7877   -0.7959    2.8860 H   0  0  0  0  0
    3.3692   -3.0600    2.0912 H   0  0  0  0  0
    4.5570   -1.8976   -1.8862 H   0  0  0  0  0
    4.8576    0.3985   -1.1485 H   0  0  0  0  0
    2.1576    2.8241    4.5502 H   0  0  0  0  0
    2.6640    4.1161    5.6368 H   0  0  0  0  0
    3.6977    2.6963    5.4101 H   0  0  0  0  0
    5.3979    5.5402    3.5510 H   0  0  0  0  0
    5.6132    4.3476    4.8396 H   0  0  0  0  0
    4.4735    5.6859    5.0513 H   0  0  0  0  0
    3.1970    5.5868    2.2064 H   0  0  0  0  0
    2.2833    5.7354    3.7175 H   0  0  0  0  0
    1.9107    4.4344    2.5777 H   0  0  0  0  0
    7.6588    5.8105   -1.5482 H   0  0  0  0  0
    6.0745    5.9518   -2.2277 H   0  0  0  0  0
    5.4950    4.8687   -4.4215 H   0  0  0  0  0
   10.3549    4.1516   -5.1347 H   0  0  0  0  0
    9.5510    4.8921   -2.9299 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
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  3  6  1  0  0  0
  3  5  2  0  0  0
  3  4  2  0  0  0
  6  7  1  0  0  0
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  9 51  1  0  0  0
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 31 32  2  0  0  0
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 32 71  1  0  0  0
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 38 41  1  0  0  0
 38 40  1  0  0  0
 38 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL271423

>  <PubChem CID>
44455517

>  <Formula>
C29H32F4N4O3S

>  <Molecular Weight>
592.654000

>  <IUPAC Name>
N-[(1R)-1-[4-tert-butyl-1-(4-cyanophenyl)imidazol-2-yl]ethyl]-N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCS(=O)(=O)CCN(C(C)C1=NC(=CN1C2=CC=C(C=C2)C#N)C(C)(C)C)C(=O)CC3=CC(=C(C=C3)F)C(F)(F)F

>  <Isomeric SMILES>
CCS(=O)(=O)CCN([C@H](C)C1=NC(=CN1C2=CC=C(C=C2)C#N)C(C)(C)C)C(=O)CC3=CC(=C(C=C3)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C29H32F4N4O3S/c1-6-41(39,40)14-13-36(26(38)16-21-9-12-24(30)23(15-21)29(31,32)33)19(2)27-35-25(28(3,4)5)18-37(27)22-10-7-20(17-34)8-11-22/h7-12,15,18-19H,6,13-14,16H2,1-5H3/t19-/m1/s1

>  <InChI Key>
BAMOBWKTFZNYDW-LJQANCHMSA-N

