
 CHEMBL378869

 50 54  0  0  0  0  0  0  0  0999 V2000
    2.7101    2.2851   -2.4863 C   0  0  0  0  0
    3.6761    1.4851   -1.7432 N   0  0  0  0  0
    3.4280    1.5408   -0.2981 C   0  0  0  0  0
    4.4462    0.6919    0.4675 C   0  0  0  0  0
    4.3006    1.1770    1.9118 C   0  0  0  0  0
    3.8593    2.5576    1.7833 N   0  0  0  0  0
    3.5918    2.9130    0.3936 C   0  0  0  0  0
    4.0776    3.5455    2.7057 C   0  0  0  0  0
    3.9904    4.8266    2.2954 N   0  0  0  0  0
    4.1903    5.8284    3.1971 C   0  0  0  0  0
    4.4688    5.6438    4.5459 C   0  0  0  0  0
    4.5342    4.3087    4.9550 C   0  0  0  0  0
    4.3460    3.2661    4.0394 C   0  0  0  0  0
    4.6663    6.7139    5.4837 N   0  0  0  0  0
    4.8644    8.0703    5.0978 C   0  0  0  0  0
    4.9147    8.4717    3.9379 O   0  0  0  0  0
    5.0321    8.9579    6.2290 C   0  0  0  0  0
    4.9920    8.5402    7.5309 C   0  0  0  0  0
    5.1820    9.6175    8.4421 C   0  0  0  0  0
    5.3869   10.8304    7.7985 C   0  0  0  0  0
    5.3224   10.6208    6.0877 S   0  0  0  0  0
    5.6646   12.1531    8.3904 C   0  0  0  0  0
    5.2410   13.3477    7.7810 C   0  0  0  0  0
    5.5158   14.5888    8.3642 C   0  0  0  0  0
    6.2103   14.6442    9.5644 C   0  0  0  0  0
    6.6368   13.4827   10.1926 C   0  0  0  0  0
    6.3656   12.2424    9.6072 C   0  0  0  0  0
    6.4716   15.8323   10.1240 F   0  0  0  0  0
    4.7860    7.1445    7.7910 C   0  0  0  0  0
    4.6449    6.2892    6.8263 N   0  0  0  0  0
    2.8980    2.1750   -3.5588 H   0  0  0  0  0
    2.7902    3.3494   -2.2435 H   0  0  0  0  0
    1.6857    1.9494   -2.2957 H   0  0  0  0  0
    4.6146    1.8344   -1.9400 H   0  0  0  0  0
    2.4256    1.1441   -0.0840 H   0  0  0  0  0
    5.4666    0.8936    0.1158 H   0  0  0  0  0
    4.2634   -0.3832    0.3730 H   0  0  0  0  0
    3.5407    0.5926    2.4421 H   0  0  0  0  0
    5.2574    1.0785    2.4363 H   0  0  0  0  0
    2.6812    3.5133    0.2875 H   0  0  0  0  0
    4.4405    3.4626   -0.0332 H   0  0  0  0  0
    4.0739    6.8078    2.7474 H   0  0  0  0  0
    4.7457    4.0486    5.9883 H   0  0  0  0  0
    4.3983    2.2432    4.3939 H   0  0  0  0  0
    5.1767    9.5114    9.5206 H   0  0  0  0  0
    4.6848   13.3326    6.8461 H   0  0  0  0  0
    5.1904   15.5082    7.8879 H   0  0  0  0  0
    7.1806   13.5475   11.1297 H   0  0  0  0  0
    6.7236   11.3467   10.1093 H   0  0  0  0  0
    4.7551    6.7984    8.8366 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  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 42  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 44  1  0  0  0
 14 30  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 29  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
 29 30  2  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL378869

>  <PubChem CID>
11524613

>  <Formula>
C22H20FN5OS

>  <Molecular Weight>
421.494000

>  <IUPAC Name>
2-(4-fluorophenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyridin-3-yl]thieno[2,3-d]pyridazin-7-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC1CCN(C1)C2=NC=C(C=C2)N3C(=O)C4=C(C=C(S4)C5=CC=C(C=C5)F)C=N3

>  <Isomeric SMILES>
CN[C@@H]1CCN(C1)C2=NC=C(C=C2)N3C(=O)C4=C(C=C(S4)C5=CC=C(C=C5)F)C=N3

>  <InChI Std. ID>
InChI=1S/C22H20FN5OS/c1-24-17-8-9-27(13-17)20-7-6-18(12-25-20)28-22(29)21-15(11-26-28)10-19(30-21)14-2-4-16(23)5-3-14/h2-7,10-12,17,24H,8-9,13H2,1H3/t17-/m1/s1

>  <InChI Key>
GGSZDPGQFROCRJ-QGZVFWFLSA-N

