
 SR-02000000428

 48 50  0  0  0  0  0  0  0  0999 V2000
    1.2432   -0.5863   -0.7099 C   0  0  0  0  0
    2.6246   -0.2820   -0.2377 C   0  0  0  0  0
    3.1017    0.9160    0.1182 C   0  0  0  0  0
    4.5095    1.0548    0.6363 C   0  0  0  0  0
    4.8167    2.0900    1.2262 O   0  0  0  0  0
    5.3539   -0.0362    0.3774 N   0  0  0  0  0
    4.8602   -1.2768    0.0122 N   0  0  0  0  0
    3.5978   -1.3790   -0.2264 C   0  0  0  0  0
    6.7873    0.0051    0.5199 C   0  0  0  0  0
    7.4904    1.1861    0.7899 C   0  0  0  0  0
    8.8899    1.2027    0.8803 C   0  0  0  0  0
    9.6425    0.0374    0.6976 C   0  0  0  0  0
    8.9544   -1.1442    0.4110 C   0  0  0  0  0
    7.5543   -1.1581    0.3301 C   0  0  0  0  0
   11.1571    0.1138    0.7679 C   0  0  0  0  0
   11.8120   -1.1188    1.3984 C   0  0  0  0  0
   11.7391    0.3783   -0.6225 C   0  0  0  0  0
    2.2759    2.0382    0.0742 O   0  0  0  0  0
    2.7391    3.1632   -0.5733 C   0  0  0  0  0
    2.3028    4.3892   -0.0761 C   0  0  0  0  0
    2.7225    5.5758   -0.6817 C   0  0  0  0  0
    3.5699    5.5487   -1.7926 C   0  0  0  0  0
    3.9881    4.3184   -2.3011 C   0  0  0  0  0
    3.5645    3.1265   -1.7007 C   0  0  0  0  0
    3.9092    6.7790   -2.2839 O   0  0  0  0  0
    4.7576    6.8041   -3.4248 C   0  0  0  0  0
    1.2727   -1.0997   -1.6767 H   0  0  0  0  0
    0.6359    0.3152   -0.8368 H   0  0  0  0  0
    0.7327   -1.2354    0.0089 H   0  0  0  0  0
    3.1995   -2.3741   -0.4878 H   0  0  0  0  0
    6.9886    2.1390    0.9215 H   0  0  0  0  0
    9.3850    2.1500    1.0862 H   0  0  0  0  0
    9.4883   -2.0744    0.2360 H   0  0  0  0  0
    7.0730   -2.1067    0.1046 H   0  0  0  0  0
   11.4210    0.9643    1.4114 H   0  0  0  0  0
   11.7069   -2.0087    0.7687 H   0  0  0  0  0
   11.3724   -1.3409    2.3770 H   0  0  0  0  0
   12.8845   -0.9481    1.5439 H   0  0  0  0  0
   11.5064   -0.4362   -1.3175 H   0  0  0  0  0
   12.8284    0.4813   -0.5742 H   0  0  0  0  0
   11.3362    1.3038   -1.0491 H   0  0  0  0  0
    1.6523    4.4263    0.7930 H   0  0  0  0  0
    2.3920    6.5304   -0.2800 H   0  0  0  0  0
    4.6460    4.2487   -3.1608 H   0  0  0  0  0
    3.8964    2.1842   -2.1257 H   0  0  0  0  0
    4.9245    7.8514   -3.6946 H   0  0  0  0  0
    4.2824    6.3123   -4.2801 H   0  0  0  0  0
    5.7327    6.3578   -3.2029 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 17 41  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
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
SR-02000000428

>  <PubChem CID>
46835794

>  <Formula>
C21H22N2O3

>  <Molecular Weight>
350.418000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=O)N(N=C1)C2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CC1=C(C(=O)N(N=C1)C2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C21H22N2O3/c1-14(2)16-5-7-17(8-6-16)23-21(24)20(15(3)13-22-23)26-19-11-9-18(25-4)10-12-19/h5-14H,1-4H3

>  <InChI Key>
BGWRLXAKBUUMEC-UHFFFAOYSA-N

