
 CHEMBL474474

 69 73  0  0  0  0  0  0  0  0999 V2000
    2.4937    1.7224   -1.9642 C   0  0  0  0  0
    2.9397    0.9377   -0.7545 C   0  0  0  0  0
    3.1605    1.6206    0.4736 C   0  0  0  0  0
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    2.7090   -1.2031   -1.9396 N   0  0  0  0  0
    2.1857   -2.4840   -1.9639 C   0  0  0  0  0
    1.8457   -3.1239   -0.9709 O   0  0  0  0  0
    2.0055   -3.1272   -3.3029 C   0  0  0  0  0
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    0.5988    3.9891    0.1895 C   0  0  0  0  0
    0.9656    4.4765   -0.8802 O   0  0  0  0  0
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   -1.2781    3.5407    1.7758 C   0  0  0  0  0
   -0.1749    2.9508    2.5890 C   0  0  0  0  0
    1.0721    2.8421    2.2770 N   0  0  0  0  0
   -2.5618    3.4821    2.3556 N   0  0  0  0  0
   -3.1575    2.1534    2.6627 C   0  0  0  0  0
   -4.2361    2.2515    3.7649 C   0  0  0  0  0
   -5.2897    3.2410    3.4745 N   0  0  0  0  0
   -4.6486    4.5475    3.2344 C   0  0  0  0  0
   -3.5948    4.5146    2.1047 C   0  0  0  0  0
   -1.8968    4.8153   -0.5376 Cl  0  0  0  0  0
    3.0997    2.6276   -2.0843 H   0  0  0  0  0
    1.4391    1.9931   -1.8681 H   0  0  0  0  0
    2.6157    1.1847   -2.9056 H   0  0  0  0  0
    3.7273    1.4099    2.5578 H   0  0  0  0  0
    4.0218   -1.0321    2.4502 H   0  0  0  0  0
    3.5379   -2.2428    0.3878 H   0  0  0  0  0
    2.7545   -0.6959   -2.8064 H   0  0  0  0  0
    1.6444   -5.0504   -2.3768 H   0  0  0  0  0
    1.4547   -6.2745   -4.4666 H   0  0  0  0  0
    2.0475   -2.6047   -6.6643 H   0  0  0  0  0
    2.2732   -1.3878   -4.5903 H   0  0  0  0  0
    0.0677   -6.6030   -6.3735 H   0  0  0  0  0
    1.5259   -7.3707  -10.3484 H   0  0  0  0  0
    3.1086   -5.4773  -10.1271 H   0  0  0  0  0
    3.2399   -4.2016   -8.0351 H   0  0  0  0  0
   -0.1101   -8.8118   -6.4764 H   0  0  0  0  0
   -1.0953   -9.8025   -7.4944 H   0  0  0  0  0
    3.1236    3.6769   -0.2166 H   0  0  0  0  0
    3.4787    3.5051    1.4782 H   0  0  0  0  0
   -0.4743    2.5783    3.5837 H   0  0  0  0  0
   -2.3913    1.4437    2.9937 H   0  0  0  0  0
   -3.6011    1.7464    1.7449 H   0  0  0  0  0
   -4.7054    1.2704    3.8962 H   0  0  0  0  0
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   -5.4258    5.2757    2.9791 H   0  0  0  0  0
   -4.1838    4.8945    4.1653 H   0  0  0  0  0
   -4.1017    4.3067    1.1540 H   0  0  0  0  0
   -3.1312    5.5066    2.0470 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  6  7  2  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
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  9 11  1  0  0  0
  9 10  2  0  0  0
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 34 39  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
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 35 62  1  0  0  0
 36 37  1  0  0  0
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 37 38  1  0  0  0
 37 65  1  0  0  0
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 39 68  1  0  0  0
 39 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL474474

>  <PubChem CID>
25209357

>  <Formula>
C30H29ClN6O3

>  <Molecular Weight>
557.051000

>  <IUPAC Name>
3-[4-[[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]carbamoyl]phenyl]benzamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C30H29ClN6O3/c1-19-24(18-37-30(40)27(31)26(17-34-37)36-14-12-33-13-15-36)6-3-7-25(19)35-29(39)21-10-8-20(9-11-21)22-4-2-5-23(16-22)28(32)38/h2-11,16-17,33H,12-15,18H2,1H3,(H2,32,38)(H,35,39)

>  <InChI Key>
BOUOJMVWXKOEJX-UHFFFAOYSA-N

