
 CHEMBL208720

 54 58  0  0  0  0  0  0  0  0999 V2000
    2.0863    2.1755   -2.3268 C   0  0  0  0  0
    3.3643    1.6850   -1.8271 N   0  0  0  0  0
    3.3573    1.5430   -0.3670 C   0  0  0  0  0
    4.6907    0.9821    0.1307 C   0  0  0  0  0
    4.6591    1.2688    1.6333 C   0  0  0  0  0
    3.8030    2.4441    1.7660 N   0  0  0  0  0
    3.2473    2.8368    0.4709 C   0  0  0  0  0
    4.0435    3.4241    2.7028 C   0  0  0  0  0
    3.6971    4.6929    2.4127 N   0  0  0  0  0
    3.9245    5.6705    3.3365 C   0  0  0  0  0
    4.4874    5.4722    4.5926 C   0  0  0  0  0
    4.8172    4.1434    4.8794 C   0  0  0  0  0
    4.5931    3.1266    3.9436 C   0  0  0  0  0
    4.7248    6.5162    5.5552 N   0  0  0  0  0
    4.4085    7.8866    5.3313 C   0  0  0  0  0
    3.9108    8.3373    4.3030 O   0  0  0  0  0
    4.7398    8.7336    6.4572 C   0  0  0  0  0
    5.3101    8.2721    7.6113 C   0  0  0  0  0
    5.5416    9.3205    8.5471 C   0  0  0  0  0
    5.1376   10.5594    8.0682 C   0  0  0  0  0
    4.4597   10.4037    6.4911 S   0  0  0  0  0
    5.2095   11.8735    8.7327 C   0  0  0  0  0
    5.0805   11.9666   10.1260 C   0  0  0  0  0
    5.1726   13.2033   10.7747 C   0  0  0  0  0
    5.4072   14.3712   10.0501 C   0  0  0  0  0
    5.5201   14.2974    8.6640 C   0  0  0  0  0
    5.4271   13.0592    8.0139 C   0  0  0  0  0
    5.4883   15.5114   10.7997 O   0  0  0  0  0
    6.0726   16.6422   10.1635 C   0  0  0  0  0
    5.5879    6.8692    7.7166 C   0  0  0  0  0
    5.3105    6.0499    6.7497 N   0  0  0  0  0
    2.1173    2.2162   -3.4201 H   0  0  0  0  0
    1.8666    3.1839   -1.9627 H   0  0  0  0  0
    1.2669    1.5056   -2.0468 H   0  0  0  0  0
    4.0996    2.3373   -2.1019 H   0  0  0  0  0
    2.5618    0.8458   -0.0690 H   0  0  0  0  0
    5.5347    1.5173   -0.3245 H   0  0  0  0  0
    4.8135   -0.0843   -0.0831 H   0  0  0  0  0
    4.2137    0.4291    2.1779 H   0  0  0  0  0
    5.6790    1.4288    2.0006 H   0  0  0  0  0
    2.2061    3.1667    0.5561 H   0  0  0  0  0
    3.8446    3.6358    0.0120 H   0  0  0  0  0
    3.6105    6.6417    2.9736 H   0  0  0  0  0
    5.2488    3.8647    5.8365 H   0  0  0  0  0
    4.8390    2.1048    4.2100 H   0  0  0  0  0
    5.9960    9.1809    9.5214 H   0  0  0  0  0
    4.8964   11.0810   10.7294 H   0  0  0  0  0
    5.0682   13.2538   11.8560 H   0  0  0  0  0
    5.6752   15.1821    8.0551 H   0  0  0  0  0
    5.5371   13.0421    6.9319 H   0  0  0  0  0
    6.1935   17.4249   10.9187 H   0  0  0  0  0
    5.4184   17.0354    9.3786 H   0  0  0  0  0
    7.0663   16.4050    9.7675 H   0  0  0  0  0
    6.0464    6.4865    8.6426 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 41  1  0  0  0
  7 42  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 43  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 14 31  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 30  1  0  0  0
 19 20  2  0  0  0
 19 46  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 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 31  2  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL208720

>  <PubChem CID>
11661999

>  <Formula>
C23H23N5O2S

>  <Molecular Weight>
433.530000

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

>  <XlogP>
3.2

>  <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)OC)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)OC)C=N3

>  <InChI Std. ID>
InChI=1S/C23H23N5O2S/c1-24-17-9-10-27(14-17)21-8-5-18(13-25-21)28-23(29)22-16(12-26-28)11-20(31-22)15-3-6-19(30-2)7-4-15/h3-8,11-13,17,24H,9-10,14H2,1-2H3/t17-/m1/s1

>  <InChI Key>
AMJSRKIPZBGEJM-QGZVFWFLSA-N

