
 CHEMBL2435927

 45 47  0  0  0  0  0  0  0  0999 V2000
    4.5141    3.0018   -4.9638 C   0  0  0  0  0
    4.0012    2.3523   -6.0804 C   0  0  0  0  0
    3.4807    1.0719   -5.9422 C   0  0  0  0  0
    3.4627    0.4596   -4.6872 C   0  0  0  0  0
    3.9862    1.0772   -3.5308 C   0  0  0  0  0
    4.5241    2.3638   -3.7153 C   0  0  0  0  0
    4.0169    0.3677   -2.2167 C   0  0  0  0  0
    3.7194    0.9476   -0.9604 C   0  0  0  0  0
    3.7999    0.1326    0.1781 C   0  0  0  0  0
    4.1238   -1.1755    0.1769 N   0  0  0  0  0
    4.3988   -1.7147   -1.0201 C   0  0  0  0  0
    4.3698   -0.9985   -2.2064 C   0  0  0  0  0
    3.3652    2.3940   -0.7202 C   0  0  0  0  0
    4.5584    3.1408   -0.3063 N   0  0  0  0  0
    4.4092    4.7841   -0.0252 S   0  0  0  0  0
    5.6680    5.3773   -0.4178 O   0  0  0  0  0
    3.1482    5.2309   -0.5644 O   0  0  0  0  0
    4.3303    4.8460    1.7466 C   0  0  0  0  0
    3.1823    5.3208    2.3874 C   0  0  0  0  0
    3.1481    5.4012    3.7880 C   0  0  0  0  0
    4.2796    5.0003    4.5248 C   0  0  0  0  0
    5.4379    4.5255    3.8837 C   0  0  0  0  0
    5.4543    4.4534    2.4829 C   0  0  0  0  0
    6.6574    4.1034    4.6728 C   0  0  0  0  0
    6.9810    2.7986    4.4615 F   0  0  0  0  0
    7.7633    4.8242    4.3420 F   0  0  0  0  0
    6.5069    4.2405    6.0189 F   0  0  0  0  0
    1.9296    5.9296    4.5134 C   0  0  0  0  0
    1.4525    5.0449    5.4308 F   0  0  0  0  0
    2.1934    7.0761    5.1968 F   0  0  0  0  0
    0.8868    6.2132    3.6873 F   0  0  0  0  0
    2.9302   -0.7711   -4.6175 F   0  0  0  0  0
    4.9213    4.0060   -5.0604 H   0  0  0  0  0
    4.0138    2.8385   -7.0529 H   0  0  0  0  0
    3.0884    0.5383   -6.8026 H   0  0  0  0  0
    4.9832    2.9050   -2.8975 H   0  0  0  0  0
    3.6026    0.5364    1.1697 H   0  0  0  0  0
    4.6552   -2.7703   -1.0107 H   0  0  0  0  0
    4.6238   -1.5227   -3.1245 H   0  0  0  0  0
    2.6058    2.4565    0.0699 H   0  0  0  0  0
    2.9131    2.8292   -1.6150 H   0  0  0  0  0
    5.4304    2.9153   -0.7827 H   0  0  0  0  0
    2.3204    5.6404    1.8023 H   0  0  0  0  0
    4.2562    5.0657    5.6154 H   0  0  0  0  0
    6.3481    4.1038    1.9676 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 18  1  0  0  0
 15 17  2  0  0  0
 15 16  2  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 28  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 45  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2435927

>  <PubChem CID>
73349426

>  <Formula>
C20H13F7N2O2S

>  <Molecular Weight>
478.385000

>  <IUPAC Name>
N-[[4-(2-fluorophenyl)pyridin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=CC=C(C(=C1)C2=C(C=NC=C2)CNS(=O)(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)F

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C2=C(C=NC=C2)CNS(=O)(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C20H13F7N2O2S/c21-18-4-2-1-3-17(18)16-5-6-28-10-12(16)11-29-32(30,31)15-8-13(19(22,23)24)7-14(9-15)20(25,26)27/h1-10,29H,11H2

>  <InChI Key>
CARUKZURMQHHGW-UHFFFAOYSA-N

