
 CHEMBL477432

 62 66  0  0  0  0  0  0  0  0999 V2000
    2.4214    1.4156   -2.0117 C   0  0  0  0  0
    2.9498    0.5613   -0.8842 C   0  0  0  0  0
    3.4045    1.1860    0.3085 C   0  0  0  0  0
    3.8478    0.3952    1.3832 C   0  0  0  0  0
    3.9140   -0.9862    1.2656 C   0  0  0  0  0
    3.5664   -1.5954    0.0634 C   0  0  0  0  0
    3.1046   -0.8410   -1.0233 C   0  0  0  0  0
    2.8078   -1.4647   -2.2610 N   0  0  0  0  0
    3.3045   -2.6758   -2.7082 C   0  0  0  0  0
    4.1228   -3.3961   -2.1512 O   0  0  0  0  0
    2.8366   -3.0628   -4.0664 C   0  0  0  0  0
    1.4982   -2.9115   -4.4425 C   0  0  0  0  0
    1.0904   -3.2893   -5.7268 C   0  0  0  0  0
    2.0103   -3.8137   -6.6479 C   0  0  0  0  0
    3.3472   -3.9697   -6.2531 C   0  0  0  0  0
    3.7579   -3.6029   -4.9680 C   0  0  0  0  0
    1.5900   -4.2184   -7.9894 C   0  0  0  0  0
    0.6382   -3.5176   -8.7076 C   0  0  0  0  0
    0.3306   -4.1994  -10.2478 S   0  0  0  0  0
    1.4782   -5.4366   -9.9872 C   0  0  0  0  0
    2.0786   -5.3314   -8.7516 C   0  0  0  0  0
    3.5291    2.6915    0.4526 C   0  0  0  0  0
    2.4071    3.3851    1.0796 N   0  0  0  0  0
    2.6676    4.6101    1.6941 C   0  0  0  0  0
    3.8042    5.0586    1.8357 O   0  0  0  0  0
    1.4780    5.3805    2.1598 C   0  0  0  0  0
    0.2252    4.9544    1.9393 C   0  0  0  0  0
    0.1491    3.6594    1.2172 C   0  0  0  0  0
    1.1363    2.9367    0.8055 N   0  0  0  0  0
   -1.0064    5.5521    2.2425 N   0  0  0  0  0
   -1.5211    6.5929    1.3167 C   0  0  0  0  0
   -3.0306    6.8336    1.5344 C   0  0  0  0  0
   -3.3820    7.1565    2.9310 N   0  0  0  0  0
   -2.8729    6.0813    3.8066 C   0  0  0  0  0
   -1.3551    5.8386    3.6554 C   0  0  0  0  0
    1.8093    6.9006    2.9257 Cl  0  0  0  0  0
    3.2480    1.7586   -2.6407 H   0  0  0  0  0
    1.8776    2.2866   -1.6365 H   0  0  0  0  0
    1.6915    0.8878   -2.6310 H   0  0  0  0  0
    4.1744    0.8620    2.3106 H   0  0  0  0  0
    4.2691   -1.5917    2.0954 H   0  0  0  0  0
    3.6526   -2.6772    0.0010 H   0  0  0  0  0
    2.3541   -0.8965   -2.9597 H   0  0  0  0  0
    0.7599   -2.5361   -3.7383 H   0  0  0  0  0
    0.0387   -3.1911   -5.9885 H   0  0  0  0  0
    4.0874   -4.3718   -6.9418 H   0  0  0  0  0
    4.7975   -3.7339   -4.6736 H   0  0  0  0  0
    0.0996   -2.6263   -8.4167 H   0  0  0  0  0
    1.6581   -6.1823  -10.7495 H   0  0  0  0  0
    2.8290   -6.0327   -8.4067 H   0  0  0  0  0
    3.7026    3.1644   -0.5211 H   0  0  0  0  0
    4.4441    2.9009    1.0229 H   0  0  0  0  0
   -0.8726    3.2996    1.0104 H   0  0  0  0  0
   -1.3618    6.2796    0.2778 H   0  0  0  0  0
   -0.9691    7.5284    1.4711 H   0  0  0  0  0
   -3.3604    7.6567    0.8909 H   0  0  0  0  0
   -3.5939    5.9452    1.2228 H   0  0  0  0  0
   -2.9117    8.0255    3.1868 H   0  0  0  0  0
   -3.0938    6.3438    4.8469 H   0  0  0  0  0
   -3.4199    5.1554    3.5902 H   0  0  0  0  0
   -0.8142    6.7234    4.0091 H   0  0  0  0  0
   -1.0670    4.9908    4.2877 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
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 22 52  1  0  0  0
 23 29  1  0  0  0
 23 24  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 36  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 32 33  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 33 34  1  0  0  0
 33 58  1  0  0  0
 34 35  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL477432

>  <PubChem CID>
25209194

>  <Formula>
C27H26ClN5O2S

>  <Molecular Weight>
520.048000

>  <IUPAC Name>
N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-thiophen-3-ylbenzamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C3=CSC=C3)CN4C(=O)C(=C(C=N4)N5CCNCC5)Cl

>  <Isomeric SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C3=CSC=C3)CN4C(=O)C(=C(C=N4)N5CCNCC5)Cl

>  <InChI Std. ID>
InChI=1S/C27H26ClN5O2S/c1-18-21(16-33-27(35)25(28)24(15-30-33)32-12-10-29-11-13-32)3-2-4-23(18)31-26(34)20-7-5-19(6-8-20)22-9-14-36-17-22/h2-9,14-15,17,29H,10-13,16H2,1H3,(H,31,34)

>  <InChI Key>
GMBKHKITOVCYNS-UHFFFAOYSA-N

