
 CHEMBL452541

 56 60  0  0  0  0  0  0  0  0999 V2000
    3.3389   -5.1432    3.1843 C   0  0  0  0  0
    4.1692   -4.4216    2.2462 N   0  0  0  0  0
    4.1926   -3.0508    2.0888 C   0  0  0  0  0
    5.1300   -2.8161    1.0817 C   0  0  0  0  0
    5.4338   -1.4865    0.6350 C   0  0  0  0  0
    4.6664   -0.4748    1.2698 C   0  0  0  0  0
    3.7393   -0.7285    2.2855 C   0  0  0  0  0
    3.4895   -2.0235    2.7224 C   0  0  0  0  0
    6.3744   -1.1430   -0.3865 N   0  0  0  0  0
    7.2461   -2.2656   -0.8106 C   0  0  0  0  0
    8.2897   -1.8563   -1.8723 C   0  0  0  0  0
    9.0889   -0.6552   -1.5487 N   0  0  0  0  0
    8.1171    0.4374   -1.3201 C   0  0  0  0  0
    7.0504    0.1662   -0.2306 C   0  0  0  0  0
    9.9581   -0.8276   -0.3686 C   0  0  0  0  0
   11.0587   -1.8885   -0.5261 C   0  0  0  0  0
   11.8712   -1.8580    0.6533 O   0  0  0  0  0
   12.8700   -2.7815    0.7330 C   0  0  0  0  0
   13.2160   -3.7290   -0.2379 C   0  0  0  0  0
   14.2835   -4.6372   -0.0300 C   0  0  0  0  0
   15.0341   -4.6221    1.1500 C   0  0  0  0  0
   14.6795   -3.6846    2.0888 C   0  0  0  0  0
   13.6277   -2.7904    1.8870 C   0  0  0  0  0
   13.5321   -1.9830    3.0239 N   0  0  0  0  0
   14.5228   -2.3733    3.9290 C   0  0  0  0  0
   14.8083   -1.7153    5.4132 S   0  0  0  0  0
   15.2319   -3.4297    3.3432 N   0  0  0  0  0
    5.6550   -4.0252    0.6617 N   0  0  0  0  0
    5.0570   -4.9821    1.3526 C   0  0  0  0  0
    5.2901   -6.4547    1.1982 C   0  0  0  0  0
    4.9786   -6.8907   -0.0508 F   0  0  0  0  0
    6.5878   -6.7909    1.4211 F   0  0  0  0  0
    4.5523   -7.2112    2.0555 F   0  0  0  0  0
    2.7437   -4.4509    3.7816 H   0  0  0  0  0
    3.9876   -5.7187    3.8494 H   0  0  0  0  0
    2.6688   -5.7975    2.6210 H   0  0  0  0  0
    4.7724    0.5634    0.9699 H   0  0  0  0  0
    3.2004    0.1032    2.7344 H   0  0  0  0  0
    2.7658   -2.2089    3.5078 H   0  0  0  0  0
    6.6377   -3.0505   -1.2739 H   0  0  0  0  0
    7.7767   -2.6824    0.0546 H   0  0  0  0  0
    8.9455   -2.7070   -2.0887 H   0  0  0  0  0
    7.7635   -1.6651   -2.8180 H   0  0  0  0  0
    8.6503    1.3666   -1.0833 H   0  0  0  0  0
    7.6015    0.6358   -2.2700 H   0  0  0  0  0
    7.5146    0.2318    0.7610 H   0  0  0  0  0
    6.3232    0.9805   -0.3184 H   0  0  0  0  0
    9.3889   -1.0541    0.5410 H   0  0  0  0  0
   10.4595    0.1280   -0.1628 H   0  0  0  0  0
   11.6706   -1.6565   -1.4058 H   0  0  0  0  0
   10.6055   -2.8807   -0.6282 H   0  0  0  0  0
   12.6790   -3.7958   -1.1797 H   0  0  0  0  0
   14.5226   -5.3603   -0.8077 H   0  0  0  0  0
   15.8505   -5.3154    1.3090 H   0  0  0  0  0
   12.8561   -1.2461    3.1551 H   0  0  0  0  0
   16.0075   -3.9127    3.7691 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  3  1  0  0  0
  2 29  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 28  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
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 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 56  1  0  0  0
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 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL452541

>  <PubChem CID>
44561177

>  <Formula>
C22H23F3N6OS

>  <Molecular Weight>
476.522000

>  <IUPAC Name>
4-[2-[4-[1-methyl-2-(trifluoromethyl)benzimidazol-4-yl]piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1C2=C(C(=CC=C2)N3CCN(CC3)CCOC4=CC=CC5=C4NC(=S)N5)N=C1C(F)(F)F

>  <Isomeric SMILES>
CN1C2=C(C(=CC=C2)N3CCN(CC3)CCOC4=CC=CC5=C4NC(=S)N5)N=C1C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H23F3N6OS/c1-29-15-5-3-6-16(19(15)27-20(29)22(23,24)25)31-10-8-30(9-11-31)12-13-32-17-7-2-4-14-18(17)28-21(33)26-14/h2-7H,8-13H2,1H3,(H2,26,28,33)

>  <InChI Key>
BAGWMFYSLXDFTB-UHFFFAOYSA-N

