
 CHEMBL321413

 70 73  0  0  0  0  0  0  0  0999 V2000
    7.2520    4.1528   -2.7411 C   0  0  0  0  0
    7.3552    4.6926   -1.3284 C   0  0  0  0  0
    6.1180    4.4623   -0.6550 O   0  0  0  0  0
    6.1982    3.2616    0.0466 N   0  0  0  0  0
    5.0359    2.8281    0.4381 C   0  0  0  0  0
    3.6785    3.5178    0.1768 C   0  0  0  0  0
    3.5968    4.9799    0.6434 C   0  0  0  0  0
    3.4476    6.0246   -0.4600 C   0  0  0  0  0
    2.5616    5.6501   -1.5620 N   0  0  0  0  0
    3.0518    4.4211   -2.1797 C   0  0  0  0  0
    3.1793    3.2218   -1.2452 C   0  0  0  0  0
    1.1005    5.8927   -1.4599 C   0  0  0  0  0
    0.7669    7.3052   -0.9071 C   0  0  0  0  0
    1.3087    8.4298   -1.7886 C   0  0  0  0  0
    0.9520    8.3178   -3.2056 N   0  0  0  0  0
    0.9858    6.9715   -3.7826 C   0  0  0  0  0
    0.4248    5.8870   -2.8638 C   0  0  0  0  0
    1.1298    9.4913   -3.9547 C   0  0  0  0  0
    1.2547   10.6065   -3.4385 O   0  0  0  0  0
    1.1779    9.4859   -5.4314 C   0  0  0  0  0
    0.3557   10.3456   -6.1862 C   0  0  0  0  0
    0.5344   10.4014   -7.5870 C   0  0  0  0  0
    1.5021    9.6255   -8.2242 C   0  0  0  0  0
    2.3320    8.8094   -7.4656 C   0  0  0  0  0
    2.1866    8.7695   -6.0810 C   0  0  0  0  0
    3.0894    8.0591   -5.3905 F   0  0  0  0  0
   -0.6545   11.2723   -5.5521 C   0  0  0  0  0
   -0.1317   12.4854   -5.2319 F   0  0  0  0  0
   -1.6828   11.5494   -6.4146 F   0  0  0  0  0
   -1.2642   10.7833   -4.4423 F   0  0  0  0  0
    0.3711    4.8511   -0.5878 C   0  0  0  0  0
    5.0183    1.5120    1.1619 C   0  0  0  0  0
    6.0907    1.1804    2.0016 C   0  0  0  0  0
    6.1104   -0.0475    2.6706 C   0  0  0  0  0
    5.0621   -0.9483    2.4925 C   0  0  0  0  0
    3.9981   -0.6362    1.6483 C   0  0  0  0  0
    3.9779    0.5916    0.9799 C   0  0  0  0  0
    5.0854   -2.6102    3.3922 Br  0  0  0  0  0
    8.1868    4.3025   -3.2876 H   0  0  0  0  0
    6.4439    4.6561   -3.2826 H   0  0  0  0  0
    7.0112    3.0852   -2.7332 H   0  0  0  0  0
    7.5259    5.7733   -1.3524 H   0  0  0  0  0
    8.1936    4.2353   -0.7889 H   0  0  0  0  0
    2.9763    3.0046    0.8498 H   0  0  0  0  0
    4.4623    5.2373    1.2670 H   0  0  0  0  0
    2.7352    5.0781    1.3152 H   0  0  0  0  0
    3.1752    6.9827   -0.0089 H   0  0  0  0  0
    4.4352    6.2305   -0.8906 H   0  0  0  0  0
    2.4593    4.1334   -3.0533 H   0  0  0  0  0
    4.0451    4.6324   -2.5972 H   0  0  0  0  0
    2.2027    2.7318   -1.1670 H   0  0  0  0  0
    3.8241    2.4777   -1.7315 H   0  0  0  0  0
    1.1204    7.4294    0.1229 H   0  0  0  0  0
   -0.3253    7.4208   -0.8475 H   0  0  0  0  0
    0.9385    9.3849   -1.3974 H   0  0  0  0  0
    2.4031    8.4740   -1.7377 H   0  0  0  0  0
    0.4208    6.9745   -4.7211 H   0  0  0  0  0
    2.0251    6.7305   -4.0171 H   0  0  0  0  0
   -0.6553    6.0564   -2.7485 H   0  0  0  0  0
    0.5131    4.9099   -3.3510 H   0  0  0  0  0
   -0.0768   11.0771   -8.1880 H   0  0  0  0  0
    1.6308    9.6854   -9.3020 H   0  0  0  0  0
    3.1200    8.2288   -7.9375 H   0  0  0  0  0
   -0.6898    5.1061   -0.4758 H   0  0  0  0  0
    0.7836    4.7923    0.4215 H   0  0  0  0  0
    0.3979    3.8539   -1.0350 H   0  0  0  0  0
    6.9165    1.8759    2.1388 H   0  0  0  0  0
    6.9470   -0.2908    3.3205 H   0  0  0  0  0
    3.1856   -1.3424    1.4963 H   0  0  0  0  0
    3.1526    0.7981    0.3057 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5 32  1  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
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 10 50  1  0  0  0
 11 51  1  0  0  0
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 12 17  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 55  1  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
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 17 59  1  0  0  0
 17 60  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 61  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 63  1  0  0  0
 25 26  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 34 35  2  0  0  0
 34 68  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  2  0  0  0
 36 69  1  0  0  0
 37 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL321413

>  <PubChem CID>
9579312

>  <Formula>
C28H32BrF4N3O2

>  <Molecular Weight>
598.481000

>  <IUPAC Name>
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCON=C(C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=CC=C3F)C(F)(F)F)C)C4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CCO/N=C(/C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=CC=C3F)C(F)(F)F)C)\C4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C28H32BrF4N3O2/c1-3-38-34-25(19-7-9-21(29)10-8-19)20-11-15-36(16-12-20)27(2)13-17-35(18-14-27)26(37)24-22(28(31,32)33)5-4-6-23(24)30/h4-10,20H,3,11-18H2,1-2H3/b34-25+

>  <InChI Key>
XBGWFPDHOIKUGB-YQCHCMBFSA-N

