
 SR-02000000473

 49 51  0  0  0  0  0  0  0  0999 V2000
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    1.7709    0.0356   -0.5087 C   0  0  0  0  0
    0.4224   -0.1358   -1.2151 C   0  0  0  0  0
    2.3537    1.4315   -0.6386 C   0  0  0  0  0
    3.7312    1.5934   -0.8268 C   0  0  0  0  0
    4.3040    2.8710   -0.8933 C   0  0  0  0  0
    3.5244    4.0332   -0.7738 C   0  0  0  0  0
    2.1458    3.8583   -0.5898 C   0  0  0  0  0
    1.5698    2.5820   -0.5202 C   0  0  0  0  0
    4.1446    5.3309   -0.7526 N   0  0  0  0  0
    3.4229    6.5339   -0.7485 C   0  0  0  0  0
    2.2502    6.6791   -1.0885 O   0  0  0  0  0
    4.1718    7.7257   -0.2317 C   0  0  0  0  0
    5.5043    7.6957   -0.2209 C   0  0  0  0  0
    6.1444    6.4227   -0.5576 C   0  0  0  0  0
    5.5300    5.3053   -0.7555 N   0  0  0  0  0
    6.5056    8.9865    0.2937 Cl  0  0  0  0  0
    3.4683    8.8425    0.2106 O   0  0  0  0  0
    2.4750    8.6544    1.1525 C   0  0  0  0  0
    1.4532    9.6033    1.1636 C   0  0  0  0  0
    0.4087    9.5018    2.0833 C   0  0  0  0  0
    0.3768    8.4239    2.9690 C   0  0  0  0  0
    1.4126    7.4847    2.9859 C   0  0  0  0  0
    2.4742    7.6133    2.0905 C   0  0  0  0  0
    1.2621    6.4881    3.9123 O   0  0  0  0  0
    2.3837    5.6434    4.1398 C   0  0  0  0  0
   -0.5260   10.4993    2.0147 O   0  0  0  0  0
   -1.3634   10.6485    3.1561 C   0  0  0  0  0
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    2.4643   -0.6684   -0.9882 H   0  0  0  0  0
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    0.1163   -1.1876   -1.2020 H   0  0  0  0  0
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    1.4708    4.6987   -0.4598 H   0  0  0  0  0
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    7.2469    6.4250   -0.5825 H   0  0  0  0  0
    1.4663   10.4252    0.4528 H   0  0  0  0  0
   -0.4448    8.2869    3.6647 H   0  0  0  0  0
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    2.1148    4.9374    4.9314 H   0  0  0  0  0
    3.2438    6.2249    4.4882 H   0  0  0  0  0
    2.6345    5.0605    3.2476 H   0  0  0  0  0
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   -0.7749   10.7240    4.0774 H   0  0  0  0  0
   -2.0891    9.8312    3.2178 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
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  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
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M  END

>  <Chemical Name>
SR-02000000473

>  <PubChem CID>
46846319

>  <Formula>
C21H21ClN2O4

>  <Molecular Weight>
400.859000

>  <IUPAC Name>
5-chloro-4-(3,5-dimethoxyphenoxy)-2-(4-propan-2-ylphenyl)pyridazin-3-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H21ClN2O4/c1-13(2)14-5-7-15(8-6-14)24-21(25)20(19(22)12-23-24)28-18-10-16(26-3)9-17(11-18)27-4/h5-13H,1-4H3

>  <InChI Key>
DDYKWFUEVAUBMW-UHFFFAOYSA-N

