
 SR-02000000429

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.4019   -0.5897    1.3185 C   0  0  0  0  0
    2.2238   -0.1380   -0.1337 C   0  0  0  0  0
    0.7861   -0.3739   -0.6038 C   0  0  0  0  0
    2.6407    1.3090   -0.3192 C   0  0  0  0  0
    3.7162    1.6319   -1.1535 C   0  0  0  0  0
    4.1181    2.9643   -1.3240 C   0  0  0  0  0
    3.4537    4.0202   -0.6789 C   0  0  0  0  0
    2.3793    3.6832    0.1566 C   0  0  0  0  0
    1.9782    2.3527    0.3338 C   0  0  0  0  0
    3.9076    5.3757   -0.8319 N   0  0  0  0  0
    3.1547    6.4886   -0.4355 C   0  0  0  0  0
    1.9538    6.4898   -0.1635 O   0  0  0  0  0
    3.9187    7.7787   -0.3329 C   0  0  0  0  0
    5.1171    7.9013   -0.9138 C   0  0  0  0  0
    5.6550    6.6805   -1.5253 C   0  0  0  0  0
    5.1342    5.5020   -1.4591 N   0  0  0  0  0
    5.9696    9.1199   -0.9198 C   0  0  0  0  0
    6.2497    9.4779   -2.2651 O   0  0  0  0  0
    3.3491    8.8597    0.3388 O   0  0  0  0  0
    2.8592    8.6369    1.6066 C   0  0  0  0  0
    1.6686    9.2759    1.9437 C   0  0  0  0  0
    1.1199    9.0938    3.2146 C   0  0  0  0  0
    1.7674    8.2965    4.1623 C   0  0  0  0  0
    2.9671    7.6682    3.8241 C   0  0  0  0  0
    3.5194    7.8461    2.5510 C   0  0  0  0  0
    1.1253    8.1978    5.3660 O   0  0  0  0  0
    1.8837    7.6713    6.4477 C   0  0  0  0  0
    3.4349   -0.4393    1.6515 H   0  0  0  0  0
    2.1678   -1.6547    1.4223 H   0  0  0  0  0
    1.7479   -0.0381    2.0029 H   0  0  0  0  0
    2.8738   -0.7711   -0.7520 H   0  0  0  0  0
    0.0601    0.1788    0.0026 H   0  0  0  0  0
    0.5299   -1.4369   -0.5400 H   0  0  0  0  0
    0.6584   -0.0596   -1.6456 H   0  0  0  0  0
    4.2590    0.8510   -1.6815 H   0  0  0  0  0
    4.9594    3.1634   -1.9836 H   0  0  0  0  0
    1.8359    4.4354    0.7207 H   0  0  0  0  0
    1.1419    2.1486    0.9990 H   0  0  0  0  0
    6.6188    6.7927   -2.0505 H   0  0  0  0  0
    6.9174    8.9273   -0.4065 H   0  0  0  0  0
    5.4841    9.9706   -0.4315 H   0  0  0  0  0
    6.6412   10.3688   -2.2470 H   0  0  0  0  0
    1.1528    9.8932    1.2139 H   0  0  0  0  0
    0.1793    9.5759    3.4687 H   0  0  0  0  0
    3.4903    7.0236    4.5224 H   0  0  0  0  0
    4.4568    7.3524    2.3138 H   0  0  0  0  0
    1.2734    7.7498    7.3525 H   0  0  0  0  0
    2.7967    8.2548    6.6091 H   0  0  0  0  0
    2.1134    6.6122    6.2935 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 19  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
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
SR-02000000429

>  <PubChem CID>
46835804

>  <Formula>
C21H22N2O4

>  <Molecular Weight>
366.417000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H22N2O4/c1-14(2)15-4-6-17(7-5-15)23-21(25)20(16(13-24)12-22-23)27-19-10-8-18(26-3)9-11-19/h4-12,14,24H,13H2,1-3H3

>  <InChI Key>
CAGHPVWBRNGOID-UHFFFAOYSA-N

