
 SR-02000000448

 48 50  0  0  0  0  0  0  0  0999 V2000
    5.5927    2.2841    1.0701 C   0  0  0  0  0
    4.6584    1.1318    0.8046 C   0  0  0  0  0
    3.2857    1.1893    1.1180 C   0  0  0  0  0
    2.5079    0.0486    0.8680 C   0  0  0  0  0
    3.0601   -1.0989    0.2848 C   0  0  0  0  0
    4.4140   -1.1619   -0.0719 C   0  0  0  0  0
    5.1950   -0.0336    0.2136 C   0  0  0  0  0
    4.9621   -2.3606   -0.6552 N   0  0  0  0  0
    6.2528   -2.4395   -1.2056 C   0  0  0  0  0
    6.9941   -1.4913   -1.4616 O   0  0  0  0  0
    6.7497   -3.8241   -1.5041 C   0  0  0  0  0
    5.8875   -4.8401   -1.5285 C   0  0  0  0  0
    4.5139   -4.5589   -1.1191 C   0  0  0  0  0
    4.0767   -3.4264   -0.6811 N   0  0  0  0  0
    6.3008   -6.4610   -1.8994 Cl  0  0  0  0  0
    8.0980   -4.0136   -1.7958 O   0  0  0  0  0
    9.0094   -3.6174   -0.8413 C   0  0  0  0  0
   10.2083   -3.0787   -1.3022 C   0  0  0  0  0
   11.1818   -2.6683   -0.3887 C   0  0  0  0  0
   10.9756   -2.8154    0.9854 C   0  0  0  0  0
    9.7762   -3.3621    1.4433 C   0  0  0  0  0
    8.7978   -3.7728    0.5318 C   0  0  0  0  0
   12.0038   -2.3784    1.7744 O   0  0  0  0  0
   11.9983   -2.8291    3.1238 C   0  0  0  0  0
    2.6614    2.4280    1.7505 C   0  0  0  0  0
    1.2706    2.7669    1.1996 C   0  0  0  0  0
    2.6123    2.2844    3.2733 C   0  0  0  0  0
    5.5439    2.5835    2.1216 H   0  0  0  0  0
    5.3370    3.1342    0.4301 H   0  0  0  0  0
    6.6347    2.0171    0.8628 H   0  0  0  0  0
    1.4519    0.0277    1.1257 H   0  0  0  0  0
    2.3991   -1.9443    0.1099 H   0  0  0  0  0
    6.2611   -0.0328    0.0070 H   0  0  0  0  0
    3.8116   -5.4087   -1.1582 H   0  0  0  0  0
   10.3813   -2.9602   -2.3681 H   0  0  0  0  0
   12.1105   -2.2342   -0.7506 H   0  0  0  0  0
    9.5672   -3.4737    2.5017 H   0  0  0  0  0
    7.8819   -4.2105    0.9163 H   0  0  0  0  0
   12.9322   -2.5007    3.5897 H   0  0  0  0  0
   11.9665   -3.9230    3.1743 H   0  0  0  0  0
   11.1722   -2.3838    3.6873 H   0  0  0  0  0
    3.2846    3.2983    1.5149 H   0  0  0  0  0
    0.5145    2.0355    1.5036 H   0  0  0  0  0
    1.2809    2.8115    0.1050 H   0  0  0  0  0
    0.9426    3.7441    1.5712 H   0  0  0  0  0
    1.9773    1.4455    3.5789 H   0  0  0  0  0
    2.2141    3.1945    3.7348 H   0  0  0  0  0
    3.6118    2.1113    3.6873 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  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 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
 23 24  1  0  0  0
 24 39  1  0  0  0
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 24 41  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 42  1  0  0  0
 26 43  1  0  0  0
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 27 46  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
SR-02000000448

>  <PubChem CID>
46835808

>  <Formula>
C21H21ClN2O3

>  <Molecular Weight>
384.860000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=CC(=C1)N2C(=O)C(=C(C=N2)Cl)OC3=CC=C(C=C3)OC)C(C)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)N2C(=O)C(=C(C=N2)Cl)OC3=CC=C(C=C3)OC)C(C)C

>  <InChI Std. ID>
InChI=1S/C21H21ClN2O3/c1-13(2)18-10-5-15(11-14(18)3)24-21(25)20(19(22)12-23-24)27-17-8-6-16(26-4)7-9-17/h5-13H,1-4H3

>  <InChI Key>
FFXHAANGHHWSSY-UHFFFAOYSA-N

