
 CHEMBL477431

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.8983    1.4268   -1.7730 C   0  0  0  0  0
    2.7510    0.6701   -0.7837 C   0  0  0  0  0
    3.3613    1.3890    0.2813 C   0  0  0  0  0
    4.2174    0.7136    1.1717 C   0  0  0  0  0
    4.4809   -0.6395    1.0266 C   0  0  0  0  0
    3.8971   -1.3424   -0.0193 C   0  0  0  0  0
    3.0371   -0.7102   -0.9294 C   0  0  0  0  0
    2.4349   -1.4740   -1.9577 N   0  0  0  0  0
    2.9891   -2.6010   -2.5336 C   0  0  0  0  0
    4.1146   -3.0498   -2.3460 O   0  0  0  0  0
    2.1328   -3.2767   -3.5307 C   0  0  0  0  0
    2.6663   -3.5685   -4.7862 C   0  0  0  0  0
    1.9030   -4.2796   -5.7166 C   0  0  0  0  0
    0.6098   -4.7294   -5.3996 C   0  0  0  0  0
    0.0924   -4.4220   -4.1278 C   0  0  0  0  0
    0.8436   -3.6941   -3.1972 C   0  0  0  0  0
   -0.1384   -5.5485   -6.3714 C   0  0  0  0  0
    0.3586   -6.4366   -7.3125 C   0  0  0  0  0
   -0.6628   -7.0640   -8.0830 C   0  0  0  0  0
   -1.9162   -6.6362   -7.7147 C   0  0  0  0  0
   -1.8544   -5.4751   -6.4641 S   0  0  0  0  0
    3.1588    2.8792    0.5079 C   0  0  0  0  0
    1.9430    3.2148    1.2506 N   0  0  0  0  0
    1.8823    2.9699    2.6182 C   0  0  0  0  0
    2.7986    2.4482    3.2538 O   0  0  0  0  0
    0.6366    3.4169    3.3165 C   0  0  0  0  0
   -0.2894    4.1803    2.7106 C   0  0  0  0  0
    0.0020    4.4006    1.2636 C   0  0  0  0  0
    1.0085    3.9668    0.5803 N   0  0  0  0  0
   -1.4693    4.7819    3.1936 N   0  0  0  0  0
   -1.5313    6.2690    3.2367 C   0  0  0  0  0
   -2.9870    6.7797    3.2998 C   0  0  0  0  0
   -3.7752    6.1918    4.3982 N   0  0  0  0  0
   -3.7237    4.7220    4.2745 C   0  0  0  0  0
   -2.2841    4.1626    4.2672 C   0  0  0  0  0
    0.5599    2.9987    5.0001 Cl  0  0  0  0  0
    2.4962    2.2067   -2.2575 H   0  0  0  0  0
    1.0406    1.8802   -1.2698 H   0  0  0  0  0
    1.5021    0.8109   -2.5818 H   0  0  0  0  0
    4.6841    1.2472    1.9990 H   0  0  0  0  0
    5.1346   -1.1489    1.7290 H   0  0  0  0  0
    4.1061   -2.4070   -0.0889 H   0  0  0  0  0
    1.6142   -1.0957   -2.4075 H   0  0  0  0  0
    3.6785   -3.2583   -5.0366 H   0  0  0  0  0
    2.3401   -4.4893   -6.6907 H   0  0  0  0  0
   -0.8906   -4.7791   -3.8276 H   0  0  0  0  0
    0.4385   -3.5085   -2.2057 H   0  0  0  0  0
    1.4145   -6.6453   -7.4371 H   0  0  0  0  0
   -0.4844   -7.7952   -8.8620 H   0  0  0  0  0
   -2.8683   -6.9471   -8.1221 H   0  0  0  0  0
    3.1597    3.4123   -0.4497 H   0  0  0  0  0
    4.0120    3.2872    1.0656 H   0  0  0  0  0
   -0.7524    4.9964    0.7221 H   0  0  0  0  0
   -1.0508    6.7043    2.3530 H   0  0  0  0  0
   -0.9760    6.6199    4.1159 H   0  0  0  0  0
   -2.9799    7.8688    3.4198 H   0  0  0  0  0
   -3.4922    6.5714    2.3487 H   0  0  0  0  0
   -3.3393    6.4531    5.2835 H   0  0  0  0  0
   -4.2751    4.2828    5.1134 H   0  0  0  0  0
   -4.2466    4.4200    3.3588 H   0  0  0  0  0
   -1.8291    4.3644    5.2437 H   0  0  0  0  0
   -2.3367    3.0776    4.1202 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
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 19 20  2  0  0  0
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 20 21  1  0  0  0
 20 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
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 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>
CHEMBL477431

>  <PubChem CID>
25209193

>  <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-2-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=CC=CS3)CN4C(=O)C(=C(C=N4)N5CCNCC5)Cl

>  <Isomeric SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C3=CC=CS3)CN4C(=O)C(=C(C=N4)N5CCNCC5)Cl

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

>  <InChI Key>
FFMUPSTZOVMHKU-UHFFFAOYSA-N

