
 CHEMBL458002

 65 69  0  0  0  0  0  0  0  0999 V2000
    0.8705    0.1246   -0.6144 C   0  0  0  0  0
    2.3608   -0.0545   -0.4960 C   0  0  0  0  0
    3.1846    0.8699    0.1848 C   0  0  0  0  0
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    4.3092   -1.4293   -0.9922 C   0  0  0  0  0
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    6.6140   -0.8060   -0.1672 C   0  0  0  0  0
    7.3944   -0.2547   -1.2719 N   0  0  0  0  0
    7.6683   -1.0379   -2.3874 C   0  0  0  0  0
    7.2919   -2.2052   -2.5008 O   0  0  0  0  0
    8.4740   -0.3827   -3.4639 C   0  0  0  0  0
    8.9085    0.8826   -3.3589 C   0  0  0  0  0
    8.5127    1.5477   -2.0902 C   0  0  0  0  0
    7.8241    1.0413   -1.1233 N   0  0  0  0  0
    9.6653    1.6669   -4.2383 N   0  0  0  0  0
    9.2376    1.8688   -5.6401 C   0  0  0  0  0
    9.8498    3.1715   -6.2032 C   0  0  0  0  0
   11.3247    3.2094   -6.1142 N   0  0  0  0  0
   11.7225    2.9907   -4.7083 C   0  0  0  0  0
   11.1384    1.7015   -4.0871 C   0  0  0  0  0
    8.8703   -1.3753   -4.8296 Cl  0  0  0  0  0
    2.5842    2.0210    0.7528 N   0  0  0  0  0
    3.1936    3.0396    1.4649 C   0  0  0  0  0
    4.3813    3.1483    1.7316 O   0  0  0  0  0
    2.2757    4.1300    1.9094 C   0  0  0  0  0
    0.9634    3.8815    2.3206 C   0  0  0  0  0
    0.1393    4.9447    2.7159 C   0  0  0  0  0
    0.5978    6.2759    2.7129 C   0  0  0  0  0
    1.9292    6.4967    2.3164 C   0  0  0  0  0
    2.7618    5.4398    1.9294 C   0  0  0  0  0
   -0.2834    7.3979    3.1135 C   0  0  0  0  0
   -1.6457    7.4217    2.7612 C   0  0  0  0  0
   -2.4792    8.4813    3.1355 C   0  0  0  0  0
   -1.9655    9.5487    3.8646 C   0  0  0  0  0
   -0.6216    9.5538    4.2236 C   0  0  0  0  0
    0.2070    8.4880    3.8562 C   0  0  0  0  0
    0.6398    1.0287   -1.1867 H   0  0  0  0  0
    0.4160    0.1912    0.3798 H   0  0  0  0  0
    0.4002   -0.7207   -1.1281 H   0  0  0  0  0
    5.2271    1.3037    0.7806 H   0  0  0  0  0
    4.7311   -2.3184   -1.4582 H   0  0  0  0  0
    2.3223   -1.9090   -1.6234 H   0  0  0  0  0
    6.7852   -1.8875   -0.1007 H   0  0  0  0  0
    6.9929   -0.3831    0.7720 H   0  0  0  0  0
    8.8547    2.5916   -1.9854 H   0  0  0  0  0
    8.1449    1.9388   -5.6941 H   0  0  0  0  0
    9.5562    1.0230   -6.2602 H   0  0  0  0  0
    9.5595    3.2834   -7.2535 H   0  0  0  0  0
    9.4385    4.0358   -5.6666 H   0  0  0  0  0
   11.6970    2.4426   -6.6750 H   0  0  0  0  0
   12.8163    2.9526   -4.6565 H   0  0  0  0  0
   11.4091    3.8579   -4.1137 H   0  0  0  0  0
   11.5745    0.8205   -4.5751 H   0  0  0  0  0
   11.4141    1.6643   -3.0264 H   0  0  0  0  0
    1.6013    2.1368    0.5620 H   0  0  0  0  0
    0.5714    2.8696    2.3723 H   0  0  0  0  0
   -0.8716    4.7165    3.0497 H   0  0  0  0  0
    2.3377    7.5052    2.2917 H   0  0  0  0  0
    3.7894    5.6453    1.6348 H   0  0  0  0  0
   -2.0767    6.6147    2.1728 H   0  0  0  0  0
   -3.5283    8.4723    2.8514 H   0  0  0  0  0
   -2.6105   10.3748    4.1519 H   0  0  0  0  0
   -0.2142   10.3853    4.7930 H   0  0  0  0  0
    1.2483    8.5170    4.1704 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 22  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
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 14 46  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
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 21 54  1  0  0  0
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 23 24  1  0  0  0
 23 56  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 61  1  0  0  0
 34 35  2  0  0  0
 34 62  1  0  0  0
 35 36  1  0  0  0
 35 63  1  0  0  0
 36 37  2  0  0  0
 36 64  1  0  0  0
 37 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL458002

>  <PubChem CID>
44581973

>  <Formula>
C29H28ClN5O2

>  <Molecular Weight>
514.026000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=C(C=C1)CN2C(=O)C(=C(C=N2)N3CCNCC3)Cl)NC(=O)C4=CC=C(C=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)CN2C(=O)C(=C(C=N2)N3CCNCC3)Cl)NC(=O)C4=CC=C(C=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C29H28ClN5O2/c1-20-7-8-21(19-35-29(37)27(30)26(18-32-35)34-15-13-31-14-16-34)17-25(20)33-28(36)24-11-9-23(10-12-24)22-5-3-2-4-6-22/h2-12,17-18,31H,13-16,19H2,1H3,(H,33,36)

>  <InChI Key>
ADETWEPXXIGKFW-UHFFFAOYSA-N

