
 CHEMBL3342301

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.2961    4.0829    3.7660 C   0  0  0  0  0
    1.0692    3.3140    2.9238 C   0  0  0  0  0
    0.3749    3.0698    1.7506 N   0  0  0  0  0
   -0.8519    3.6994    1.8804 C   0  0  0  0  0
   -0.9210    4.3276    3.1049 C   0  0  0  0  0
    0.8342    2.3143    0.6250 C   0  0  0  0  0
    0.0042    2.1098   -0.4865 C   0  0  0  0  0
    0.4553    1.3679   -1.5812 C   0  0  0  0  0
    1.7377    0.8240   -1.5829 C   0  0  0  0  0
    2.5896    1.0200   -0.4896 C   0  0  0  0  0
    2.1279    1.7680    0.6096 C   0  0  0  0  0
    3.9998    0.4754   -0.5122 C   0  0  0  0  0
    4.2646   -0.8271    0.7346 S   0  0  0  0  0
    5.9177   -1.3237    0.2944 C   0  0  0  0  0
    6.6725   -0.4657   -0.4273 N   0  0  0  0  0
    7.9075   -0.8821   -0.8017 C   0  0  0  0  0
    8.4181   -2.1383   -0.5098 C   0  0  0  0  0
    7.6437   -2.9956    0.2715 C   0  0  0  0  0
    6.3763   -2.5786    0.6838 C   0  0  0  0  0
    9.7332   -2.5143   -1.0770 C   0  0  0  0  0
   10.5927   -1.6475   -1.1614 O   0  0  0  0  0
    9.8111   -3.8193   -1.5299 N   0  0  0  0  0
   10.8810   -4.4164   -2.2294 C   0  0  0  0  0
   12.1115   -3.7929   -2.4572 C   0  0  0  0  0
   13.1045   -4.4404   -3.1996 C   0  0  0  0  0
   12.8677   -5.7099   -3.7087 C   0  0  0  0  0
   11.6585   -6.3522   -3.4815 C   0  0  0  0  0
   10.6675   -5.7070   -2.7383 C   0  0  0  0  0
   13.8156   -6.3232   -4.4286 F   0  0  0  0  0
    0.5856    4.4247    4.7514 H   0  0  0  0  0
    2.0621    2.9241    3.0897 H   0  0  0  0  0
   -1.5937    3.6670    1.0972 H   0  0  0  0  0
   -1.7626    4.8991    3.4745 H   0  0  0  0  0
   -1.0035    2.5090   -0.5392 H   0  0  0  0  0
   -0.1973    1.2179   -2.4379 H   0  0  0  0  0
    2.0697    0.2549   -2.4485 H   0  0  0  0  0
    2.8131    1.9109    1.4399 H   0  0  0  0  0
    4.6958    1.3052   -0.3452 H   0  0  0  0  0
    4.2150    0.0583   -1.5033 H   0  0  0  0  0
    8.4776   -0.1625   -1.3857 H   0  0  0  0  0
    8.0101   -3.9722    0.5742 H   0  0  0  0  0
    5.7540   -3.2348    1.2850 H   0  0  0  0  0
    8.9718   -4.3812   -1.4666 H   0  0  0  0  0
   12.3302   -2.8012   -2.0739 H   0  0  0  0  0
   14.0574   -3.9545   -3.3847 H   0  0  0  0  0
   11.4922   -7.3443   -3.8883 H   0  0  0  0  0
    9.7236   -6.2219   -2.5779 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
  4 32  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  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 40  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 45  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342301

>  <PubChem CID>
46897631

>  <Formula>
C23H18FN3OS

>  <Molecular Weight>
403.475000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C23H18FN3OS/c24-19-7-9-20(10-8-19)26-23(28)18-6-11-22(25-15-18)29-16-17-4-3-5-21(14-17)27-12-1-2-13-27/h1-15H,16H2,(H,26,28)

>  <InChI Key>
ASQFYNBHCZKSAZ-UHFFFAOYSA-N

