
 CHEMBL2112211

 69 72  0  0  0  0  0  0  0  0999 V2000
    0.3501    4.1193    5.8778 C   0  0  0  0  0
    1.4668    3.8541    4.9123 C   0  0  0  0  0
    2.7972    3.8612    5.3331 C   0  0  0  0  0
    3.8371    3.6792    4.4109 C   0  0  0  0  0
    3.5885    3.5200    3.0338 C   0  0  0  0  0
    2.2412    3.5167    2.6344 C   0  0  0  0  0
    1.1964    3.6705    3.5551 C   0  0  0  0  0
    4.7093    3.4490    2.0491 C   0  0  0  0  0
    4.7206    2.6213    0.8903 C   0  0  0  0  0
    5.7784    2.6965   -0.0384 C   0  0  0  0  0
    6.8410    3.5837    0.1626 C   0  0  0  0  0
    6.8467    4.4023    1.2926 C   0  0  0  0  0
    5.7981    4.3328    2.2140 C   0  0  0  0  0
    7.9189    3.6792   -0.8631 C   0  0  0  0  0
    7.6738    3.4219   -2.0356 O   0  0  0  0  0
    9.1552    4.0645   -0.3989 N   0  0  0  0  0
   10.3548    4.0622   -1.2461 C   0  0  0  0  0
   10.9780    5.4611   -1.2339 C   0  0  0  0  0
   11.9549    5.7182   -2.3810 C   0  0  0  0  0
   13.2381    4.8927   -2.3220 C   0  0  0  0  0
   12.9985    3.3953   -2.4708 C   0  0  0  0  0
   12.5131    2.7919   -1.2508 N   0  0  0  0  0
   11.3145    3.0201   -0.6407 C   0  0  0  0  0
   11.0539    2.4088    0.4003 O   0  0  0  0  0
    3.7000    1.6592    0.6704 N   0  0  0  0  0
    3.6943    0.5381    1.6126 C   0  0  0  0  0
    2.9259    1.4866   -0.4909 C   0  0  0  0  0
    2.3045    0.4315   -0.6642 O   0  0  0  0  0
    2.7132    2.5569   -1.5343 C   0  0  0  0  0
    3.1379    3.8874   -1.4502 C   0  0  0  0  0
    2.9202    4.8000   -2.5019 C   0  0  0  0  0
    2.1716    4.3953   -3.6171 C   0  0  0  0  0
    1.6616    3.0951   -3.7002 C   0  0  0  0  0
    1.9589    2.1875   -2.6676 C   0  0  0  0  0
    0.7888    2.6627   -4.8551 C   0  0  0  0  0
    1.2820    1.5778   -5.5104 F   0  0  0  0  0
   -0.4675    2.3248   -4.4545 F   0  0  0  0  0
    0.6278    3.6307   -5.8008 F   0  0  0  0  0
    3.4772    6.2045   -2.4408 C   0  0  0  0  0
    4.2461    6.5056   -3.5232 F   0  0  0  0  0
    2.4955    7.1469   -2.4060 F   0  0  0  0  0
    4.2580    6.4364   -1.3496 F   0  0  0  0  0
    0.0669    5.1762    5.8373 H   0  0  0  0  0
    0.6469    3.8779    6.9041 H   0  0  0  0  0
   -0.5257    3.5078    5.6377 H   0  0  0  0  0
    3.0400    4.0202    6.3819 H   0  0  0  0  0
    4.8574    3.6848    4.7893 H   0  0  0  0  0
    1.9729    3.4161    1.5859 H   0  0  0  0  0
    0.1695    3.6655    3.1964 H   0  0  0  0  0
    5.7860    2.0507   -0.9149 H   0  0  0  0  0
    7.6358    5.1323    1.4549 H   0  0  0  0  0
    5.8213    5.0210    3.0588 H   0  0  0  0  0
    9.3418    3.9221    0.5899 H   0  0  0  0  0
   10.0830    3.7521   -2.2601 H   0  0  0  0  0
   11.4791    5.6486   -0.2753 H   0  0  0  0  0
   10.1782    6.2095   -1.3132 H   0  0  0  0  0
   11.4508    5.5491   -3.3403 H   0  0  0  0  0
   12.2331    6.7795   -2.3617 H   0  0  0  0  0
   13.8869    5.2227   -3.1429 H   0  0  0  0  0
   13.7754    5.1041   -1.3889 H   0  0  0  0  0
   12.2936    3.1812   -3.2806 H   0  0  0  0  0
   13.9451    2.8977   -2.7037 H   0  0  0  0  0
   13.0769    2.0874   -0.7954 H   0  0  0  0  0
    4.3582    0.7059    2.4659 H   0  0  0  0  0
    4.0252   -0.3657    1.0883 H   0  0  0  0  0
    2.6729    0.3776    1.9711 H   0  0  0  0  0
    3.6470    4.2641   -0.5715 H   0  0  0  0  0
    1.9777    5.1077   -4.4209 H   0  0  0  0  0
    1.5696    1.1701   -2.7474 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
  4  5  2  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 48  1  0  0  0
  7 49  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 51  1  0  0  0
 13 52  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 17 23  1  0  0  0
 17 18  1  0  0  0
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 18 19  1  0  0  0
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 19 20  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
 20 60  1  0  0  0
 21 22  1  0  0  0
 21 61  1  0  0  0
 21 62  1  0  0  0
 22 23  1  0  0  0
 22 63  1  0  0  0
 23 24  2  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 26 64  1  0  0  0
 26 65  1  0  0  0
 26 66  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 34  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 31 32  2  0  0  0
 31 39  1  0  0  0
 32 33  1  0  0  0
 32 68  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 34 69  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 39 42  1  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112211

>  <PubChem CID>
71452678

>  <Formula>
C30H27F6N3O3

>  <Molecular Weight>
591.554000

>  <IUPAC Name>
3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-methylphenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=C(C=C(C=C2)C(=O)NC3CCCCNC3=O)N(C)C(=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=C(C=C(C=C2)C(=O)N[C@@H]3CCCCNC3=O)N(C)C(=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C30H27F6N3O3/c1-17-6-8-18(9-7-17)23-11-10-19(26(40)38-24-5-3-4-12-37-27(24)41)15-25(23)39(2)28(42)20-13-21(29(31,32)33)16-22(14-20)30(34,35)36/h6-11,13-16,24H,3-5,12H2,1-2H3,(H,37,41)(H,38,40)/t24-/m1/s1

>  <InChI Key>
AGFUYWBBNWLCOK-XMMPIXPASA-N

