
 CHEMBL342396

 76 79  0  0  0  0  0  0  0  0999 V2000
    4.6766    1.0060   -1.1935 C   0  0  0  0  0
    4.3366   -0.1259   -0.2689 C   0  0  0  0  0
    3.3130   -0.0032    0.6685 C   0  0  0  0  0
    3.0284   -1.0558    1.5443 C   0  0  0  0  0
    3.8181   -2.2201    1.5072 C   0  0  0  0  0
    4.8328   -2.3966    0.5522 C   0  0  0  0  0
    5.0461   -1.3347   -0.3500 C   0  0  0  0  0
    5.7186   -3.6132    0.5146 C   0  0  0  0  0
    5.3149   -4.8717    0.8447 C   0  0  0  0  0
    6.2894   -6.0046    0.7905 C   0  0  0  0  0
    6.1368   -7.2429    1.4300 C   0  0  0  0  0
    6.9977   -8.3347    1.1790 C   0  0  0  0  0
    8.0817   -8.1584    0.3151 C   0  0  0  0  0
    8.3335   -6.8936   -0.2188 C   0  0  0  0  0
    7.4582   -5.8377    0.0467 C   0  0  0  0  0
    7.8238   -4.5575   -0.3565 N   0  0  0  0  0
    7.1453   -3.4405    0.0354 C   0  0  0  0  0
    7.7067   -2.3525   -0.0640 O   0  0  0  0  0
    9.1626   -9.4219   -0.1509 Cl  0  0  0  0  0
    6.6312   -9.6193    1.8460 C   0  0  0  0  0
    5.4357   -9.8317    2.0256 O   0  0  0  0  0
    7.6738  -10.4160    2.2243 N   0  0  0  0  0
    7.5926  -11.6352    2.8753 C   0  0  0  0  0
    6.4231  -12.1650    3.2454 N   0  0  0  0  0
    6.4655  -13.3489    3.8814 C   0  0  0  0  0
    7.6318  -14.0170    4.1596 C   0  0  0  0  0
    8.7788  -13.3913    3.7392 C   0  0  0  0  0
    8.7885  -12.2074    3.1002 N   0  0  0  0  0
    3.9812   -5.1048    1.1809 O   0  0  0  0  0
    3.3607   -6.3637    0.9056 C   0  0  0  0  0
    1.8926   -6.1994    0.5144 C   0  0  0  0  0
    1.1053   -7.5211    0.6740 C   0  0  0  0  0
    1.7707   -8.7160   -0.0354 C   0  0  0  0  0
    0.9313   -9.9854    0.0934 C   0  0  0  0  0
   -0.5013   -9.7303   -0.3541 C   0  0  0  0  0
   -1.0890   -8.5183    0.3638 C   0  0  0  0  0
   -0.2668   -7.3192    0.1790 N   0  0  0  0  0
    1.9353   -0.9079    2.5630 C   0  0  0  0  0
   -1.6637    0.5937   -0.0093 C   0  0  0  0  0
   -2.4138    0.0977    0.8244 O   0  0  0  0  0
   -1.0815    2.0095    0.0451 C   0  0  0  0  0
   -2.0305    2.9806    0.0605 F   0  0  0  0  0
   -0.2769    2.2155    1.1226 F   0  0  0  0  0
   -0.3069    2.2470   -1.0577 F   0  0  0  0  0
   -1.2666   -0.1115   -1.1132 O   0  0  0  0  0
    5.7608    1.0701   -1.3380 H   0  0  0  0  0
    4.3517    1.9650   -0.7788 H   0  0  0  0  0
    4.1956    0.8594   -2.1646 H   0  0  0  0  0
    2.7439    0.9217    0.7336 H   0  0  0  0  0
    3.6278   -2.9920    2.2508 H   0  0  0  0  0
    5.8124   -1.4145   -1.1191 H   0  0  0  0  0
    5.3364   -7.3916    2.1483 H   0  0  0  0  0
    9.2117   -6.7323   -0.8384 H   0  0  0  0  0
    8.7409   -4.3823   -0.7417 H   0  0  0  0  0
    8.6268  -10.1659    2.0080 H   0  0  0  0  0
    5.4992  -13.7530    4.1700 H   0  0  0  0  0
    7.6453  -14.9674    4.6742 H   0  0  0  0  0
    9.7559  -13.8357    3.9076 H   0  0  0  0  0
    3.3924   -6.9496    1.8283 H   0  0  0  0  0
    3.8724   -6.8897    0.0939 H   0  0  0  0  0
    1.8438   -5.8370   -0.5206 H   0  0  0  0  0
    1.4310   -5.4171    1.1297 H   0  0  0  0  0
    1.0528   -7.7414    1.7495 H   0  0  0  0  0
    2.7579   -8.9200    0.3946 H   0  0  0  0  0
    1.9231   -8.4847   -1.0971 H   0  0  0  0  0
    1.3751  -10.7915   -0.5012 H   0  0  0  0  0
    0.9338  -10.3200    1.1386 H   0  0  0  0  0
   -0.5219   -9.5651   -1.4386 H   0  0  0  0  0
   -1.1154  -10.6162   -0.1537 H   0  0  0  0  0
   -2.0938   -8.3201   -0.0233 H   0  0  0  0  0
   -1.2029   -8.7291    1.4347 H   0  0  0  0  0
   -0.2356   -7.0898   -0.8145 H   0  0  0  0  0
    1.5374   -1.8851    2.8566 H   0  0  0  0  0
    1.1007   -0.3309    2.1500 H   0  0  0  0  0
    2.3160   -0.3966    3.4522 H   0  0  0  0  0
   -0.6571    0.4030   -1.6874 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 49  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 50  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 51  1  0  0  0
  8 17  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 12 13  2  0  0  0
 12 20  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  2  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 17 18  2  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 37  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
 35 36  1  0  0  0
 35 68  1  0  0  0
 35 69  1  0  0  0
 36 37  1  0  0  0
 36 70  1  0  0  0
 36 71  1  0  0  0
 37 72  1  0  0  0
 38 73  1  0  0  0
 38 74  1  0  0  0
 38 75  1  0  0  0
 39 45  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 44  1  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
 45 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL342396

>  <PubChem CID>
49796677

>  <Formula>
C31H31ClF3N5O5

>  <Molecular Weight>
646.064000

>  <IUPAC Name>
7-chloro-3-(3,5-dimethylphenyl)-2-oxo-4-(2-piperidin-2-ylethoxy)-N-pyrimidin-2-yl-1H-quinoline-6-carboxamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=CC(=CC(=C1)C2=C(C3=CC(=C(C=C3NC2=O)Cl)C(=O)NC4=NC=CC=N4)OCCC5CCCCN5)C.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)C2=C(C3=CC(=C(C=C3NC2=O)Cl)C(=O)NC4=NC=CC=N4)OCCC5CCCCN5)C.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C29H30ClN5O3.C2HF3O2/c1-17-12-18(2)14-19(13-17)25-26(38-11-7-20-6-3-4-8-31-20)22-15-21(23(30)16-24(22)34-28(25)37)27(36)35-29-32-9-5-10-33-29;3-2(4,5)1(6)7/h5,9-10,12-16,20,31H,3-4,6-8,11H2,1-2H3,(H,34,37)(H,32,33,35,36);(H,6,7)

>  <InChI Key>
BMXZJFBFLGXCCY-UHFFFAOYSA-N

