
 CHEMBL2147922

 57 61  0  0  0  0  0  0  0  0999 V2000
    1.5542    2.0265   -0.3598 C   0  0  0  0  0
    2.8182    1.5890    0.2388 N   0  0  0  0  0
    3.7521    0.9643   -0.7639 C   0  0  0  0  0
    5.2190    0.9857   -0.2500 C   0  0  0  0  0
    5.7089    2.4565    0.1286 C   0  0  0  0  0
    6.6038    2.9153   -1.0921 C   0  0  0  0  0
    6.5685    4.3887   -1.3467 C   0  0  0  0  0
    5.3146    5.0196   -1.3614 C   0  0  0  0  0
    4.0963    4.1880   -0.9934 C   0  0  0  0  0
    4.4945    3.4763    0.3433 C   0  0  0  0  0
    3.4257    2.6261    1.1178 C   0  0  0  0  0
    3.9598    2.5341    2.6288 C   0  0  0  0  0
    5.5286    2.3730    2.7234 C   0  0  0  0  0
    6.3657    2.3591    1.5387 C   0  0  0  0  0
    7.7620    2.2846    1.7024 C   0  0  0  0  0
    8.3281    2.2116    2.9838 C   0  0  0  0  0
    7.5095    2.2222    4.1153 C   0  0  0  0  0
    6.1235    2.3087    3.9879 C   0  0  0  0  0
    9.6661    2.1349    3.1369 O   0  0  0  0  0
    4.9100    4.5529    1.1783 O   0  0  0  0  0
    5.2434    6.3968   -1.5949 C   0  0  0  0  0
    6.4230    7.1165   -1.8335 C   0  0  0  0  0
    6.3905    8.4959   -2.0760 C   0  0  0  0  0
    7.5789    9.1966   -2.3048 C   0  0  0  0  0
    8.8170    8.5255   -2.2923 C   0  0  0  0  0
    8.8486    7.1424   -2.0472 C   0  0  0  0  0
    7.6631    6.4368   -1.8178 C   0  0  0  0  0
    7.7049    5.0982   -1.5740 N   0  0  0  0  0
   10.1110    9.2622   -2.5345 C   0  0  0  0  0
   10.9339    9.1206   -1.4319 F   0  0  0  0  0
   10.7446    8.7270   -3.6413 F   0  0  0  0  0
    9.9026   10.6126   -2.7570 F   0  0  0  0  0
    1.8137   -2.4678   -2.0112 Cl  0  0  0  0  0
    1.0718    1.1753   -0.8859 H   0  0  0  0  0
    1.7098    2.8510   -1.0838 H   0  0  0  0  0
    0.8589    2.3716    0.4351 H   0  0  0  0  0
    3.6940    1.4493   -1.7532 H   0  0  0  0  0
    3.4416   -0.0881   -0.9328 H   0  0  0  0  0
    5.2188    0.3293    0.6504 H   0  0  0  0  0
    5.9213    0.4621   -0.9355 H   0  0  0  0  0
    6.1081    2.5341   -2.0139 H   0  0  0  0  0
    7.6145    2.4651   -1.1248 H   0  0  0  0  0
    3.2078    4.8417   -0.8556 H   0  0  0  0  0
    3.8763    3.5000   -1.8202 H   0  0  0  0  0
    3.8126    1.6796    1.4589 H   0  0  0  0  0
    3.7529    3.5193    3.1007 H   0  0  0  0  0
    3.4020    1.8397    3.3408 H   0  0  0  0  0
    8.4215    2.2769    0.8505 H   0  0  0  0  0
    7.9528    2.1718    5.1020 H   0  0  0  0  0
    5.5078    2.3319    4.8783 H   0  0  0  0  0
   10.2670    2.1276    2.3781 H   0  0  0  0  0
    4.1136    5.1151    1.3748 H   0  0  0  0  0
    4.2845    6.9016   -1.5810 H   0  0  0  0  0
    5.4476    9.0296   -2.0879 H   0  0  0  0  0
    7.5288   10.2617   -2.4900 H   0  0  0  0  0
    9.7962    6.6163   -2.0331 H   0  0  0  0  0
    1.4794   -2.4792   -0.6768 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 11  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 49  1  0  0  0
 18 50  1  0  0  0
 19 51  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 33 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2147922

>  <PubChem CID>
71451143

>  <Formula>
C25H24ClF3N2O2

>  <Molecular Weight>
476.924000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CCC23CC4=C(CC2(C1CC5=C3C=C(C=C5)O)O)C=C6C=CC(=CC6=N4)C(F)(F)F.Cl

>  <Isomeric SMILES>
CN1CC[C@]23CC4=C(C[C@]2([C@H]1CC5=C3C=C(C=C5)O)O)C=C6C=CC(=CC6=N4)C(F)(F)F.Cl

>  <InChI Std. ID>
InChI=1S/C25H23F3N2O2.ClH/c1-30-7-6-23-13-21-16(8-15-2-4-17(25(26,27)28)10-20(15)29-21)12-24(23,32)22(30)9-14-3-5-18(31)11-19(14)23;/h2-5,8,10-11,22,31-32H,6-7,9,12-13H2,1H3;1H/t22-,23-,24-;/m1./s1

>  <InChI Key>
AFSAFTCCDILSKS-AKEJJZJZSA-N

