
 CHEMBL3342298

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.2653    2.5337    5.8108 C   0  0  0  0  0
    1.4526    3.1547    5.5031 C   0  0  0  0  0
    1.7316    2.8731    4.1803 N   0  0  0  0  0
    0.7564    2.0964    3.6349 N   0  0  0  0  0
   -0.1140    1.8955    4.6234 C   0  0  0  0  0
    2.8501    3.2954    3.4073 C   0  0  0  0  0
    2.9227    2.9383    2.0535 C   0  0  0  0  0
    4.0026    3.3530    1.2705 C   0  0  0  0  0
    5.0330    4.1249    1.8244 C   0  0  0  0  0
    4.9645    4.4673    3.1819 C   0  0  0  0  0
    3.8797    4.0614    3.9695 C   0  0  0  0  0
    6.1967    4.5670    0.9683 C   0  0  0  0  0
    7.3434    3.1908    0.6521 S   0  0  0  0  0
    8.5582    4.0491   -0.3188 C   0  0  0  0  0
    8.1309    4.8685   -1.3071 N   0  0  0  0  0
    9.0824    5.4669   -2.0718 C   0  0  0  0  0
   10.4506    5.2890   -1.8957 C   0  0  0  0  0
   10.8628    4.4657   -0.8448 C   0  0  0  0  0
    9.9049    3.8269   -0.0586 C   0  0  0  0  0
   11.3907    5.9857   -2.8136 C   0  0  0  0  0
   11.0034    7.0077   -3.3664 O   0  0  0  0  0
   12.6258    5.3797   -2.9675 N   0  0  0  0  0
   13.7116    5.8218   -3.7527 C   0  0  0  0  0
   13.6903    6.9730   -4.5444 C   0  0  0  0  0
   14.8139    7.3346   -5.2956 C   0  0  0  0  0
   15.9581    6.5496   -5.2479 C   0  0  0  0  0
   16.0014    5.4050   -4.4646 C   0  0  0  0  0
   14.8774    5.0397   -3.7201 C   0  0  0  0  0
   17.0332    6.8997   -5.9652 F   0  0  0  0  0
   -0.2521    2.5441    6.7593 H   0  0  0  0  0
    2.1013    3.7666    6.1095 H   0  0  0  0  0
   -0.9920    1.2916    4.4322 H   0  0  0  0  0
    2.1419    2.3380    1.5897 H   0  0  0  0  0
    4.0376    3.0635    0.2217 H   0  0  0  0  0
    5.7573    5.0559    3.6394 H   0  0  0  0  0
    3.8757    4.3558    5.0142 H   0  0  0  0  0
    6.7456    5.3715    1.4715 H   0  0  0  0  0
    5.8115    4.9759    0.0278 H   0  0  0  0  0
    8.6940    6.1075   -2.8616 H   0  0  0  0  0
   11.9101    4.3234   -0.6038 H   0  0  0  0  0
   10.2137    3.1692    0.7502 H   0  0  0  0  0
   12.7716    4.4927   -2.5065 H   0  0  0  0  0
   12.8127    7.6088   -4.6066 H   0  0  0  0  0
   14.7972    8.2247   -5.9166 H   0  0  0  0  0
   16.9058    4.8058   -4.4379 H   0  0  0  0  0
   14.9311    4.1406   -3.1117 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  4  5  2  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342298

>  <PubChem CID>
46897539

>  <Formula>
C22H17FN4OS

>  <Molecular Weight>
404.463000

>  <IUPAC Name>
N-(4-fluorophenyl)-6-[(4-pyrazol-1-ylphenyl)methylsulfanyl]pyridine-3-carboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CN(N=C1)C2=CC=C(C=C2)CSC3=NC=C(C=C3)C(=O)NC4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1=CN(N=C1)C2=CC=C(C=C2)CSC3=NC=C(C=C3)C(=O)NC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C22H17FN4OS/c23-18-5-7-19(8-6-18)26-22(28)17-4-11-21(24-14-17)29-15-16-2-9-20(10-3-16)27-13-1-12-25-27/h1-14H,15H2,(H,26,28)

>  <InChI Key>
AYNRUMQQPHNWPH-UHFFFAOYSA-N

