
 SR-02000000480

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.3980   -0.1836   -1.9883 C   0  0  0  0  0
    3.0426   -0.1313   -0.5125 C   0  0  0  0  0
    3.3789    1.1715   -0.0203 O   0  0  0  0  0
    4.6446    1.3189    0.4438 C   0  0  0  0  0
    5.4292    0.4261    0.7066 O   0  0  0  0  0
    5.0130    2.7586    0.4010 C   0  0  0  0  0
    4.0455    3.7767    0.3324 C   0  0  0  0  0
    4.4091    5.1162    0.1313 C   0  0  0  0  0
    5.7890    5.3957    0.0372 C   0  0  0  0  0
    6.7594    4.3943    0.1437 C   0  0  0  0  0
    6.3730    3.0743    0.3255 C   0  0  0  0  0
    3.4478    6.1889    0.0147 N   0  0  0  0  0
    2.0555    6.0211    0.1235 C   0  0  0  0  0
    1.4559    4.9532    0.2308 O   0  0  0  0  0
    1.2377    7.2814    0.1178 C   0  0  0  0  0
    1.8088    8.4400   -0.2094 C   0  0  0  0  0
    3.2530    8.4362   -0.4117 C   0  0  0  0  0
    4.0270    7.4120   -0.2823 N   0  0  0  0  0
    0.9882    9.9407   -0.3046 Cl  0  0  0  0  0
   -0.1220    7.2050    0.4031 O   0  0  0  0  0
   -0.4908    6.7748    1.6594 C   0  0  0  0  0
   -1.7232    6.1352    1.7559 C   0  0  0  0  0
   -2.1849    5.6899    2.9969 C   0  0  0  0  0
   -1.4273    5.9015    4.1525 C   0  0  0  0  0
   -0.1928    6.5426    4.0537 C   0  0  0  0  0
    0.2719    6.9886    2.8116 C   0  0  0  0  0
   -1.9878    5.4270    5.3067 O   0  0  0  0  0
   -1.4647    5.9535    6.5207 C   0  0  0  0  0
    3.1246   -1.1456   -2.4281 H   0  0  0  0  0
    4.4708   -0.0194   -2.1364 H   0  0  0  0  0
    2.8821    0.6154   -2.5327 H   0  0  0  0  0
    3.5437   -0.9270    0.0495 H   0  0  0  0  0
    1.9640   -0.2634   -0.3828 H   0  0  0  0  0
    3.0065    3.4792    0.4168 H   0  0  0  0  0
    6.1397    6.4131   -0.1227 H   0  0  0  0  0
    7.8133    4.6462    0.0633 H   0  0  0  0  0
    7.1238    2.2897    0.3763 H   0  0  0  0  0
    3.7120    9.4052   -0.6688 H   0  0  0  0  0
   -2.3261    5.9694    0.8665 H   0  0  0  0  0
   -3.1417    5.1811    3.0660 H   0  0  0  0  0
    0.4369    6.7028    4.9228 H   0  0  0  0  0
    1.2282    7.4995    2.7737 H   0  0  0  0  0
   -2.0955    5.5946    7.3394 H   0  0  0  0  0
   -1.5024    7.0484    6.5257 H   0  0  0  0  0
   -0.4474    5.5927    6.7025 H   0  0  0  0  0
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  1 31  1  0  0  0
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  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
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  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
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 10 11  2  0  0  0
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 28 45  1  0  0  0
M  END

>  <Chemical Name>
SR-02000000480

>  <PubChem CID>
46850890

>  <Formula>
C20H17ClN2O5

>  <Molecular Weight>
400.815000

>  <IUPAC Name>
ethyl 3-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]benzoate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C1=CC(=CC=C1)N2C(=O)C(=C(C=N2)Cl)OC3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CCOC(=O)C1=CC(=CC=C1)N2C(=O)C(=C(C=N2)Cl)OC3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C20H17ClN2O5/c1-3-27-20(25)13-5-4-6-14(11-13)23-19(24)18(17(21)12-22-23)28-16-9-7-15(26-2)8-10-16/h4-12H,3H2,1-2H3

>  <InChI Key>
CIILEJHKOUMREY-UHFFFAOYSA-N

