
 SR-02000000459

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.2931   -0.4994    1.4224 C   0  0  0  0  0
    2.0930   -0.1373   -0.0514 C   0  0  0  0  0
    0.6425   -0.3907   -0.4730 C   0  0  0  0  0
    2.5614    1.2842   -0.3066 C   0  0  0  0  0
    3.8581    1.5126   -0.7816 C   0  0  0  0  0
    4.3383    2.8160   -0.9665 C   0  0  0  0  0
    3.5419    3.9381   -0.6841 C   0  0  0  0  0
    2.2442    3.6972   -0.2139 C   0  0  0  0  0
    1.7614    2.3953   -0.0257 C   0  0  0  0  0
    4.0840    5.2652   -0.7862 N   0  0  0  0  0
    3.3103    6.4272   -0.6469 C   0  0  0  0  0
    2.0923    6.5111   -0.7963 O   0  0  0  0  0
    4.0760    7.6530   -0.2467 C   0  0  0  0  0
    5.3873    7.6986   -0.4868 C   0  0  0  0  0
    6.0190    6.4687   -0.9667 C   0  0  0  0  0
    5.4419    5.3163   -1.0592 N   0  0  0  0  0
    6.3979    9.0348   -0.1310 Cl  0  0  0  0  0
    3.4096    8.7104    0.3658 O   0  0  0  0  0
    2.6177    8.4107    1.4579 C   0  0  0  0  0
    1.4901    9.1991    1.6434 C   0  0  0  0  0
    0.6420    8.9268    2.7099 C   0  0  0  0  0
    0.9267    7.8692    3.5857 C   0  0  0  0  0
    2.0718    7.0648    3.4479 C   0  0  0  0  0
    2.9160    7.3816    2.3684 C   0  0  0  0  0
    2.3257    5.9851    4.2991 N   0  0  0  0  0
    3.5419    5.1928    4.1372 C   0  0  0  0  0
    1.7230    5.9705    5.6285 C   0  0  0  0  0
    3.3429   -0.3856    1.7168 H   0  0  0  0  0
    2.0051   -1.5394    1.6099 H   0  0  0  0  0
    1.6939    0.1404    2.0801 H   0  0  0  0  0
    2.7141   -0.8145   -0.6530 H   0  0  0  0  0
   -0.0718    0.1548    0.1540 H   0  0  0  0  0
    0.4009   -1.4564   -0.3876 H   0  0  0  0  0
    0.4764   -0.0913   -1.5139 H   0  0  0  0  0
    4.5195    0.6766   -0.9982 H   0  0  0  0  0
    5.3579    2.9370   -1.3243 H   0  0  0  0  0
    1.5739    4.5066    0.0621 H   0  0  0  0  0
    0.7549    2.2745    0.3685 H   0  0  0  0  0
    7.0933    6.5352   -1.2064 H   0  0  0  0  0
    1.2581   10.0024    0.9500 H   0  0  0  0  0
   -0.2584    9.5195    2.8533 H   0  0  0  0  0
    0.2057    7.6806    4.3761 H   0  0  0  0  0
    3.8283    6.8155    2.2246 H   0  0  0  0  0
    3.6230    4.7893    3.1212 H   0  0  0  0  0
    3.5425    4.3244    4.8062 H   0  0  0  0  0
    4.4313    5.7903    4.3673 H   0  0  0  0  0
    2.0241    6.8530    6.2039 H   0  0  0  0  0
    2.0323    5.0858    6.1977 H   0  0  0  0  0
    0.6302    5.9234    5.5727 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 38  1  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 23 25  1  0  0  0
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 25 27  1  0  0  0
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 27 49  1  0  0  0
M  END

>  <Chemical Name>
SR-02000000459

>  <PubChem CID>
46835796

>  <Formula>
C21H22ClN3O2

>  <Molecular Weight>
383.876000

>  <IUPAC Name>
5-chloro-4-[3-(dimethylamino)phenoxy]-2-(4-propan-2-ylphenyl)pyridazin-3-one

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C21H22ClN3O2/c1-14(2)15-8-10-16(11-9-15)25-21(26)20(19(22)13-23-25)27-18-7-5-6-17(12-18)24(3)4/h5-14H,1-4H3

>  <InChI Key>
BUWZOXLHDODWGZ-UHFFFAOYSA-N

