
 CHEMBL476627

 67 70  0  0  0  0  0  0  0  0999 V2000
    2.5276    1.6534   -2.1668 C   0  0  0  0  0
    2.9934    0.7601   -1.0427 C   0  0  0  0  0
    3.2254    1.3184    0.2414 C   0  0  0  0  0
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    3.7915   -2.2384   -3.0218 C   0  0  0  0  0
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    1.6174    3.0172    1.0390 N   0  0  0  0  0
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    1.0312    4.2896   -0.7986 O   0  0  0  0  0
   -0.6643    3.8421    0.8030 C   0  0  0  0  0
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    0.0795    2.5773    2.6541 C   0  0  0  0  0
    1.2991    2.4569    2.2485 N   0  0  0  0  0
   -2.2987    3.3245    2.5455 N   0  0  0  0  0
   -2.7896    2.5107    3.6497 C   0  0  0  0  0
   -4.0410    3.1484    4.2848 C   0  0  0  0  0
   -4.4443    2.4219    5.4939 N   0  0  0  0  0
   -5.5895    3.0603    6.1271 C   0  0  0  0  0
   -1.8152    4.7229   -0.1531 Cl  0  0  0  0  0
    3.1562    2.5469   -2.2329 H   0  0  0  0  0
    1.4849    1.9398   -2.0095 H   0  0  0  0  0
    2.5987    1.1903   -3.1531 H   0  0  0  0  0
    3.8145    0.9041    2.2883 H   0  0  0  0  0
    4.2250   -1.4946    1.9098 H   0  0  0  0  0
    3.8628   -2.4767   -0.3012 H   0  0  0  0  0
    2.4174   -0.7321   -3.1506 H   0  0  0  0  0
    1.3341   -3.0696   -3.8627 H   0  0  0  0  0
    0.7690   -3.9806   -6.0608 H   0  0  0  0  0
    4.8288   -3.2674   -7.3869 H   0  0  0  0  0
    5.3927   -2.4265   -5.1551 H   0  0  0  0  0
    0.3809   -3.6541   -8.3740 H   0  0  0  0  0
    3.7631   -6.3330  -10.6635 H   0  0  0  0  0
    4.3831   -5.2512   -8.5342 H   0  0  0  0  0
   -0.1012   -7.0807  -12.8191 H   0  0  0  0  0
   -0.5138   -5.5682  -12.0031 H   0  0  0  0  0
   -0.3375   -7.1020  -11.0666 H   0  0  0  0  0
    3.2231    3.4253   -0.2833 H   0  0  0  0  0
    3.6640    3.1042    1.3685 H   0  0  0  0  0
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   -3.0178    3.6550    1.9002 H   0  0  0  0  0
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   -5.3576    4.0862    6.4325 H   0  0  0  0  0
   -5.8666    2.4979    7.0245 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  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 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
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  7  8  1  0  0  0
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  9 10  2  0  0  0
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 37 65  1  0  0  0
 37 66  1  0  0  0
 37 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL476627

>  <PubChem CID>
25209047

>  <Formula>
C28H29ClN6O3

>  <Molecular Weight>
533.029000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
3

>  <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)NCCNC)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)NCCNC)Cl

>  <InChI Std. ID>
InChI=1S/C28H29ClN6O3/c1-18-22(17-35-28(37)26(29)24(16-33-35)31-14-13-30-2)5-4-6-23(18)34-27(36)20-9-7-19(8-10-20)21-11-12-25(38-3)32-15-21/h4-12,15-16,30-31H,13-14,17H2,1-3H3,(H,34,36)

>  <InChI Key>
OGSTUOJFXIAEAY-UHFFFAOYSA-N

