
 CHEMBL2315050

 54 56  0  0  0  0  0  0  0  0999 V2000
   12.9937    6.8894    2.9711 C   0  0  0  0  0
   12.0404    5.7721    2.5679 C   0  0  0  0  0
   11.6397    5.8145    1.0837 C   0  0  0  0  0
   12.8282    5.6215    0.1460 C   0  0  0  0  0
   10.6278    4.8049    0.8023 N   0  0  0  0  0
    9.2839    5.0184    1.0269 C   0  0  0  0  0
    8.8219    6.0750    1.4432 O   0  0  0  0  0
    8.3934    3.8518    0.7158 C   0  0  0  0  0
    8.9968    2.7119    0.2672 N   0  0  0  0  0
    8.1891    1.6602   -0.0454 C   0  0  0  0  0
    6.8008    1.7337    0.0990 C   0  0  0  0  0
    6.2160    2.9074    0.5677 C   0  0  0  0  0
    7.0228    3.9897    0.8814 C   0  0  0  0  0
    8.8947    0.4153   -0.5513 C   0  0  0  0  0
    8.0269   -0.7873   -0.8777 C   0  0  0  0  0
    7.4240   -0.9408   -2.1429 C   0  0  0  0  0
    6.5967   -2.0461   -2.3828 C   0  0  0  0  0
    6.3582   -2.9870   -1.3772 C   0  0  0  0  0
    6.9472   -2.8314   -0.1277 C   0  0  0  0  0
    7.7769   -1.7428    0.1262 C   0  0  0  0  0
    6.6345   -3.9808    1.1127 Cl  0  0  0  0  0
    7.6853    0.0473   -3.0561 O   0  0  0  0  0
    7.1358   -0.1068   -4.3631 C   0  0  0  0  0
    7.5688    1.0571   -5.2131 C   0  0  0  0  0
    8.7256    0.9698   -5.9931 C   0  0  0  0  0
    9.1394    2.0235   -6.8016 C   0  0  0  0  0
    8.3868    3.1927   -6.8279 C   0  0  0  0  0
    7.2383    3.3134   -6.0455 C   0  0  0  0  0
    6.8327    2.2504   -5.2333 C   0  0  0  0  0
    8.8729    4.4984   -7.8373 Cl  0  0  0  0  0
    9.4515   -0.1573   -5.9847 F   0  0  0  0  0
   13.1548    6.8744    4.0540 H   0  0  0  0  0
   12.5869    7.8698    2.7038 H   0  0  0  0  0
   13.9706    6.7766    2.4920 H   0  0  0  0  0
   11.1402    5.8506    3.1906 H   0  0  0  0  0
   12.4955    4.8032    2.8082 H   0  0  0  0  0
   11.1917    6.7939    0.8729 H   0  0  0  0  0
   13.3446    4.6770    0.3483 H   0  0  0  0  0
   13.5510    6.4372    0.2421 H   0  0  0  0  0
   12.4955    5.5989   -0.8978 H   0  0  0  0  0
   10.8933    3.8587    0.5401 H   0  0  0  0  0
    6.1580    0.8947   -0.1482 H   0  0  0  0  0
    5.1376    2.9743    0.6821 H   0  0  0  0  0
    6.5950    4.9193    1.2414 H   0  0  0  0  0
    9.6290    0.1157    0.2102 H   0  0  0  0  0
    9.4906    0.6849   -1.4334 H   0  0  0  0  0
    6.1114   -2.2063   -3.3401 H   0  0  0  0  0
    5.7076   -3.8348   -1.5773 H   0  0  0  0  0
    8.2244   -1.6279    1.1119 H   0  0  0  0  0
    6.0393   -0.1196   -4.3155 H   0  0  0  0  0
    7.4777   -1.0433   -4.8210 H   0  0  0  0  0
   10.0372    1.9177   -7.4008 H   0  0  0  0  0
    6.6552    4.2312   -6.0635 H   0  0  0  0  0
    5.9392    2.3573   -4.6215 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 49  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2315050

>  <PubChem CID>
71519478

>  <Formula>
C24H23Cl2FN2O2

>  <Molecular Weight>
461.358000

>  <IUPAC Name>
N-butan-2-yl-6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxamide

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(C)NC(=O)C1=NC(=CC=C1)CC2=C(C=CC(=C2)Cl)OCC3=C(C=C(C=C3)Cl)F

>  <Isomeric SMILES>
CCC(C)NC(=O)C1=NC(=CC=C1)CC2=C(C=CC(=C2)Cl)OCC3=C(C=C(C=C3)Cl)F

>  <InChI Std. ID>
InChI=1S/C24H23Cl2FN2O2/c1-3-15(2)28-24(30)22-6-4-5-20(29-22)12-17-11-18(25)9-10-23(17)31-14-16-7-8-19(26)13-21(16)27/h4-11,13,15H,3,12,14H2,1-2H3,(H,28,30)

>  <InChI Key>
JSHKOWWOAAWJJF-UHFFFAOYSA-N

