
 CHEMBL475077

 71 75  0  0  0  0  0  0  0  0999 V2000
    3.0454    1.2777   -2.4506 C   0  0  0  0  0
    2.2614    0.2724   -1.6369 C   0  0  0  0  0
    1.8466    0.6479   -0.3247 C   0  0  0  0  0
    1.0884   -0.2588    0.4379 C   0  0  0  0  0
    0.7645   -1.5156   -0.0535 C   0  0  0  0  0
    1.2057   -1.8986   -1.3136 C   0  0  0  0  0
    1.9545   -1.0268   -2.1140 C   0  0  0  0  0
    2.3751   -1.4371   -3.3992 N   0  0  0  0  0
    2.5575   -2.7422   -3.8216 C   0  0  0  0  0
    2.4820   -3.7620   -3.1484 O   0  0  0  0  0
    2.9680   -2.8635   -5.2415 C   0  0  0  0  0
    2.3353   -2.1118   -6.2328 C   0  0  0  0  0
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    4.2109   -3.2209   -9.3394 C   0  0  0  0  0
    5.5558   -3.3040   -9.7098 C   0  0  0  0  0
    6.0133   -3.3584  -10.9856 N   0  0  0  0  0
    5.0822   -3.3337  -11.9597 C   0  0  0  0  0
    3.7220   -3.2802  -11.7167 C   0  0  0  0  0
    3.2872   -3.2208  -10.3940 C   0  0  0  0  0
    5.4651   -3.3725  -13.2849 O   0  0  0  0  0
    6.8561   -3.1256  -13.4614 C   0  0  0  0  0
    2.2576    2.0006    0.2532 C   0  0  0  0  0
    1.7623    2.2819    1.6001 N   0  0  0  0  0
    2.5340    1.9469    2.7092 C   0  0  0  0  0
    3.6710    1.4847    2.6224 O   0  0  0  0  0
    1.8891    2.1714    4.0399 C   0  0  0  0  0
    0.6419    2.6538    4.1617 C   0  0  0  0  0
   -0.0125    2.9346    2.8563 C   0  0  0  0  0
    0.4852    2.7772    1.6767 N   0  0  0  0  0
   -0.0910    2.8951    5.3467 N   0  0  0  0  0
   -1.0319    4.0352    5.4140 C   0  0  0  0  0
   -0.9283    4.7462    6.7558 C   0  0  0  0  0
   -1.8620    4.1787    7.8220 C   0  0  0  0  0
   -1.9570    2.7261    7.9312 N   0  0  0  0  0
   -0.7017    2.0188    7.6573 C   0  0  0  0  0
   -0.5031    1.7173    6.1578 C   0  0  0  0  0
    2.8698    1.8132    5.4279 Cl  0  0  0  0  0
    3.9384    1.5962   -1.9032 H   0  0  0  0  0
    2.4190    2.1507   -2.6633 H   0  0  0  0  0
    3.4038    0.9043   -3.4100 H   0  0  0  0  0
    0.7380   -0.0022    1.4335 H   0  0  0  0  0
    0.1759   -2.2033    0.5475 H   0  0  0  0  0
    0.9255   -2.8877   -1.6652 H   0  0  0  0  0
    2.7175   -0.7237   -4.0231 H   0  0  0  0  0
    1.5104   -1.4470   -5.9890 H   0  0  0  0  0
    2.2461   -1.6270   -8.3134 H   0  0  0  0  0
    5.1911   -4.5753   -7.1492 H   0  0  0  0  0
    4.4738   -4.3480   -4.8101 H   0  0  0  0  0
    6.3454   -3.3100   -8.9619 H   0  0  0  0  0
    3.0153   -3.2718  -12.5384 H   0  0  0  0  0
    2.2186   -3.1781  -10.1980 H   0  0  0  0  0
    7.0575   -3.1175  -14.5370 H   0  0  0  0  0
    7.4638   -3.9192  -13.0145 H   0  0  0  0  0
    7.1348   -2.1431  -13.0639 H   0  0  0  0  0
    1.8895    2.8020   -0.3988 H   0  0  0  0  0
    3.3519    2.0532    0.2739 H   0  0  0  0  0
   -1.0500    3.2999    2.9082 H   0  0  0  0  0
   -2.0560    3.7139    5.1888 H   0  0  0  0  0
   -0.7533    4.7741    4.6517 H   0  0  0  0  0
    0.1086    4.7366    7.1146 H   0  0  0  0  0
   -1.1946    5.8017    6.6156 H   0  0  0  0  0
   -1.5589    4.5908    8.7922 H   0  0  0  0  0
   -2.8754    4.5548    7.6370 H   0  0  0  0  0
   -2.2817    2.4929    8.8703 H   0  0  0  0  0
    0.1637    2.5344    8.0900 H   0  0  0  0  0
   -0.7674    1.0509    8.1697 H   0  0  0  0  0
    0.2517    0.9259    6.0834 H   0  0  0  0  0
   -1.4227    1.2941    5.7325 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 25  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
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  8  9  1  0  0  0
  8 47  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 39 70  1  0  0  0
 39 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL475077

>  <PubChem CID>
25209534

>  <Formula>
C30H31ClN6O3

>  <Molecular Weight>
559.067000

>  <IUPAC Name>
N-[3-[[5-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-4-(6-methoxypyridin-3-yl)benzamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C3=CN=C(C=C3)OC)CN4C(=O)C(=C(C=N4)N5CCCNCC5)Cl

>  <Isomeric SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C3=CN=C(C=C3)OC)CN4C(=O)C(=C(C=N4)N5CCCNCC5)Cl

>  <InChI Std. ID>
InChI=1S/C30H31ClN6O3/c1-20-24(19-37-30(39)28(31)26(18-34-37)36-15-4-13-32-14-16-36)5-3-6-25(20)35-29(38)22-9-7-21(8-10-22)23-11-12-27(40-2)33-17-23/h3,5-12,17-18,32H,4,13-16,19H2,1-2H3,(H,35,38)

>  <InChI Key>
CFQMBBYXJVWGFE-UHFFFAOYSA-N

