
 CHEMBL211340

 56 60  0  0  0  0  0  0  0  0999 V2000
    1.2981   -0.6051    0.4836 C   0  0  0  0  0
    2.7985   -0.4608    0.2738 C   0  0  0  0  0
    3.2188    0.9625    0.0043 C   0  0  0  0  0
    3.0392    1.9632    0.9660 C   0  0  0  0  0
    3.4428    3.2795    0.7116 C   0  0  0  0  0
    4.0437    3.6294   -0.5064 C   0  0  0  0  0
    4.2197    2.6183   -1.4633 C   0  0  0  0  0
    3.8180    1.3027   -1.2114 C   0  0  0  0  0
    4.4566    5.0219   -0.7634 C   0  0  0  0  0
    3.9146    6.2006   -0.2684 C   0  0  0  0  0
    4.5858    7.3569   -0.7601 C   0  0  0  0  0
    5.6077    7.0346   -1.6088 C   0  0  0  0  0
    5.8038    5.3639   -1.7862 S   0  0  0  0  0
    6.4381    8.0138   -2.2766 C   0  0  0  0  0
    7.3573    7.6932   -3.0256 O   0  0  0  0  0
    6.0755    9.3518   -1.9557 N   0  0  0  0  0
    5.0402    9.6772   -1.0597 N   0  0  0  0  0
    4.3316    8.7434   -0.5001 C   0  0  0  0  0
    6.7263   10.5051   -2.5137 C   0  0  0  0  0
    7.6253   10.4728   -3.5736 C   0  0  0  0  0
    8.2368   11.5654   -4.1160 N   0  0  0  0  0
    7.9677   12.7849   -3.6108 C   0  0  0  0  0
    7.0947   12.9080   -2.5362 C   0  0  0  0  0
    6.4714   11.7782   -2.0001 C   0  0  0  0  0
    8.5942   13.8857   -4.1530 N   0  0  0  0  0
    7.9936   15.2158   -4.1375 C   0  0  0  0  0
    8.4016   15.8397   -5.4720 C   0  0  0  0  0
    9.7266   15.1483   -5.7946 C   0  0  0  0  0
    9.4276   13.7006   -5.3411 C   0  0  0  0  0
   10.0873   15.3421   -7.2023 N   0  0  0  0  0
   11.3267   14.6579   -7.5455 C   0  0  0  0  0
    1.0401   -1.6560    0.6472 H   0  0  0  0  0
    0.7415   -0.2487   -0.3899 H   0  0  0  0  0
    0.9556   -0.0376    1.3551 H   0  0  0  0  0
    3.0979   -1.1047   -0.5624 H   0  0  0  0  0
    3.3387   -0.8285    1.1547 H   0  0  0  0  0
    2.5872    1.7254    1.9264 H   0  0  0  0  0
    3.2919    4.0226    1.4909 H   0  0  0  0  0
    4.6690    2.8356   -2.4301 H   0  0  0  0  0
    3.9808    0.5488   -1.9785 H   0  0  0  0  0
    3.0631    6.2273    0.4015 H   0  0  0  0  0
    3.5197    9.0174    0.1920 H   0  0  0  0  0
    7.9008    9.5578   -4.0862 H   0  0  0  0  0
    6.8969   13.8738   -2.0884 H   0  0  0  0  0
    5.7997   11.9208   -1.1569 H   0  0  0  0  0
    8.4083   15.7893   -3.3008 H   0  0  0  0  0
    6.9010   15.2065   -4.0528 H   0  0  0  0  0
    7.6440   15.6036   -6.2316 H   0  0  0  0  0
    8.4875   16.9287   -5.4086 H   0  0  0  0  0
   10.5075   15.5772   -5.1501 H   0  0  0  0  0
    8.8834   13.1613   -6.1272 H   0  0  0  0  0
   10.3530   13.1632   -5.1053 H   0  0  0  0  0
   10.1902   16.3389   -7.3914 H   0  0  0  0  0
   11.2549   13.5794   -7.3764 H   0  0  0  0  0
   12.1729   15.0553   -6.9765 H   0  0  0  0  0
   11.5365   14.8027   -8.6096 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
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL211340

>  <PubChem CID>
11626170

>  <Formula>
C24H25N5OS

>  <Molecular Weight>
431.558000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=CC=C(C=C1)C2=CC3=C(S2)C(=O)N(N=C3)C4=CN=C(C=C4)N5CCC(C5)NC

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)C2=CC3=C(S2)C(=O)N(N=C3)C4=CN=C(C=C4)N5CC[C@H](C5)NC

>  <InChI Std. ID>
InChI=1S/C24H25N5OS/c1-3-16-4-6-17(7-5-16)21-12-18-13-27-29(24(30)23(18)31-21)20-8-9-22(26-14-20)28-11-10-19(15-28)25-2/h4-9,12-14,19,25H,3,10-11,15H2,1-2H3/t19-/m1/s1

>  <InChI Key>
DAWVIISZSJSPPE-LJQANCHMSA-N

