
 CHEMBL448975

 72 77  0  0  0  0  0  0  0  0999 V2000
    2.8945    1.6359   -1.7408 C   0  0  0  0  0
    2.9705    0.6345   -0.6138 C   0  0  0  0  0
    3.3465    1.0589    0.6883 C   0  0  0  0  0
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    1.1571   -0.7297   -2.7453 C   0  0  0  0  0
    0.4441    0.1963   -2.3748 O   0  0  0  0  0
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    0.6252    4.5064    0.7801 C   0  0  0  0  0
    1.6663    3.8217    0.4409 N   0  0  0  0  0
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   -3.1710    5.5691    1.1551 C   0  0  0  0  0
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   -5.1279    6.6650    2.1502 C   0  0  0  0  0
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    3.7187    2.3530   -1.6927 H   0  0  0  0  0
    1.9458    2.1769   -1.7165 H   0  0  0  0  0
    3.0102    1.1593   -2.7191 H   0  0  0  0  0
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    3.5025   -1.9853    2.2372 H   0  0  0  0  0
    2.8150   -2.7380    0.0019 H   0  0  0  0  0
    2.3924   -2.2524   -2.2159 H   0  0  0  0  0
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    2.8511   -1.8185   -4.6203 H   0  0  0  0  0
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   -3.5102   -5.1208  -10.9774 H   0  0  0  0  0
   -2.6266   -6.6257  -10.5091 H   0  0  0  0  0
    4.0754    3.0579    0.2356 H   0  0  0  0  0
    4.3168    2.5588    1.8758 H   0  0  0  0  0
    0.0516    4.9284   -0.0548 H   0  0  0  0  0
   -0.9609    6.7643    4.1120 H   0  0  0  0  0
   -1.9905    5.2842    4.1262 H   0  0  0  0  0
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   -2.8928    8.2034    1.1649 H   0  0  0  0  0
   -1.3113    6.3949    0.2162 H   0  0  0  0  0
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   -5.0624    7.5162    1.4645 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 43  1  0  0  0
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  2  3  2  0  0  0
  2  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL448975

>  <PubChem CID>
25209535

>  <Formula>
C31H31ClN6O3

>  <Molecular Weight>
571.078000

>  <IUPAC Name>
N-[3-[[5-chloro-4-[(1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-4-(6-methoxypyridin-3-yl)benzamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <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)N5CC6CC5CN6C)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)N5C[C@H]6C[C@H]5CN6C)Cl

>  <InChI Std. ID>
InChI=1S/C31H31ClN6O3/c1-19-23(16-38-31(40)29(32)27(15-34-38)37-18-24-13-25(37)17-36(24)2)5-4-6-26(19)35-30(39)21-9-7-20(8-10-21)22-11-12-28(41-3)33-14-22/h4-12,14-15,24-25H,13,16-18H2,1-3H3,(H,35,39)/t24-,25+/m1/s1

>  <InChI Key>
YBHJURJWBBFPSN-RPBOFIJWSA-N

