
 CHEMBL379933

 50 54  0  0  0  0  0  0  0  0999 V2000
    2.3289    2.5578   -2.5545 C   0  0  0  0  0
    3.5773    2.0306   -2.0177 N   0  0  0  0  0
    3.5115    1.8618   -0.5624 C   0  0  0  0  0
    4.8130    1.2688   -0.0192 C   0  0  0  0  0
    4.7214    1.5263    1.4872 C   0  0  0  0  0
    3.8525    2.6952    1.6114 N   0  0  0  0  0
    3.3901    3.1400    0.2971 C   0  0  0  0  0
    4.0660    3.6422    2.5898 C   0  0  0  0  0
    3.8456    4.9387    2.3003 N   0  0  0  0  0
    4.0468    5.8767    3.2703 C   0  0  0  0  0
    4.4529    5.6096    4.5737 C   0  0  0  0  0
    4.6505    4.2538    4.8559 C   0  0  0  0  0
    4.4589    3.2774    3.8717 C   0  0  0  0  0
    4.6642    6.6121    5.5854 N   0  0  0  0  0
    4.4965    8.0087    5.3638 C   0  0  0  0  0
    4.1507    8.5187    4.3002 O   0  0  0  0  0
    4.7869    8.8056    6.5363 C   0  0  0  0  0
    5.1844    8.2770    7.7336 C   0  0  0  0  0
    5.4231    9.2872    8.7095 C   0  0  0  0  0
    5.2025   10.5662    8.2165 C   0  0  0  0  0
    4.6738   10.4949    6.5766 S   0  0  0  0  0
    5.3400   11.8618    8.9084 C   0  0  0  0  0
    5.0886   11.9529   10.2894 C   0  0  0  0  0
    5.2234   13.1696   10.9658 C   0  0  0  0  0
    5.6102   14.3042   10.2660 C   0  0  0  0  0
    5.8680   14.2452    8.9041 C   0  0  0  0  0
    5.7372   13.0279    8.2288 C   0  0  0  0  0
    5.7373   15.4692   10.9137 F   0  0  0  0  0
    5.3089    6.8517    7.8366 C   0  0  0  0  0
    5.0649    6.0758    6.8265 N   0  0  0  0  0
    2.3980    2.6116   -3.6455 H   0  0  0  0  0
    2.1209    3.5665   -2.1842 H   0  0  0  0  0
    1.4843    1.9047   -2.3113 H   0  0  0  0  0
    4.3359    2.6712   -2.2531 H   0  0  0  0  0
    2.6929    1.1731   -0.3102 H   0  0  0  0  0
    5.6843    1.7979   -0.4274 H   0  0  0  0  0
    4.9278    0.2049   -0.2490 H   0  0  0  0  0
    4.2622    0.6730    1.9980 H   0  0  0  0  0
    5.7251    1.6869    1.8978 H   0  0  0  0  0
    2.3564    3.5011    0.3301 H   0  0  0  0  0
    4.0385    3.9293   -0.1057 H   0  0  0  0  0
    3.8490    6.8769    2.9038 H   0  0  0  0  0
    4.9520    3.9227    5.8457 H   0  0  0  0  0
    4.5979    2.2335    4.1300 H   0  0  0  0  0
    5.7580    9.0906    9.7214 H   0  0  0  0  0
    4.7710   11.0801   10.8552 H   0  0  0  0  0
    5.0255   13.2378   12.0307 H   0  0  0  0  0
    6.1708   15.1424    8.3735 H   0  0  0  0  0
    5.9588   13.0066    7.1639 H   0  0  0  0  0
    5.6204    6.4142    8.7988 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>
CHEMBL379933

>  <PubChem CID>
11560835

>  <Formula>
C22H20FN5OS

>  <Molecular Weight>
421.494000

>  <IUPAC Name>
2-(4-fluorophenyl)-6-[6-[(3S)-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-/m0/s1

>  <InChI Key>
GGSZDPGQFROCRJ-KRWDZBQOSA-N

