
 SR-02000000355

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.3256   -0.5845    1.0115 C   0  0  0  0  0
    2.0915   -0.1070   -0.4239 C   0  0  0  0  0
    0.6308   -0.3242   -0.8303 C   0  0  0  0  0
    2.5549    1.3303   -0.5795 C   0  0  0  0  0
    3.8285    1.5985   -1.0928 C   0  0  0  0  0
    4.3004    2.9144   -1.1974 C   0  0  0  0  0
    3.5218    4.0115   -0.7909 C   0  0  0  0  0
    2.2478    3.7290   -0.2800 C   0  0  0  0  0
    1.7721    2.4142   -0.1740 C   0  0  0  0  0
    4.0628    5.3460   -0.8319 N   0  0  0  0  0
    3.3218    6.4960   -0.5144 C   0  0  0  0  0
    2.0952    6.5795   -0.4655 O   0  0  0  0  0
    4.1346    7.7149   -0.1896 C   0  0  0  0  0
    5.4055    7.7713   -0.5880 C   0  0  0  0  0
    5.9750    6.5585   -1.1727 C   0  0  0  0  0
    5.3820    5.4120   -1.2489 N   0  0  0  0  0
    6.4470    9.1087   -0.3400 Cl  0  0  0  0  0
    3.5435    8.7722    0.5009 O   0  0  0  0  0
    2.8860    8.4612    1.6727 C   0  0  0  0  0
    1.7002    9.1446    1.9346 C   0  0  0  0  0
    0.9671    8.8524    3.0874 C   0  0  0  0  0
    1.4151    7.8742    3.9863 C   0  0  0  0  0
    2.6342    7.2290    3.7391 C   0  0  0  0  0
    3.3724    7.5264    2.5921 C   0  0  0  0  0
    0.6224    7.5479    5.2236 C   0  0  0  0  0
    1.0950    8.2931    6.3368 O   0  0  0  0  0
    3.3819   -0.4937    1.2891 H   0  0  0  0  0
    2.0405   -1.6362    1.1225 H   0  0  0  0  0
    1.7425    0.0006    1.7319 H   0  0  0  0  0
    2.6968   -0.7352   -1.0909 H   0  0  0  0  0
   -0.0667    0.1707   -0.1459 H   0  0  0  0  0
    0.3880   -1.3926   -0.8245 H   0  0  0  0  0
    0.4418    0.0576   -1.8397 H   0  0  0  0  0
    4.4785    0.7836   -1.4053 H   0  0  0  0  0
    5.3026    3.0614   -1.5923 H   0  0  0  0  0
    1.5859    4.5089    0.0824 H   0  0  0  0  0
    0.7832    2.2598    0.2512 H   0  0  0  0  0
    7.0171    6.6306   -1.5259 H   0  0  0  0  0
    1.3308    9.8846    1.2296 H   0  0  0  0  0
    0.0349    9.3824    3.2721 H   0  0  0  0  0
    3.0107    6.4831    4.4370 H   0  0  0  0  0
    4.3146    7.0124    2.4300 H   0  0  0  0  0
    0.7039    6.4815    5.4596 H   0  0  0  0  0
   -0.4405    7.7677    5.0799 H   0  0  0  0  0
    1.8938    8.7733    6.0570 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  4  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 37  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 38  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 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
SR-02000000355

>  <PubChem CID>
46172918

>  <Formula>
C20H19ClN2O3

>  <Molecular Weight>
370.833000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C20H19ClN2O3/c1-13(2)15-5-7-16(8-6-15)23-20(25)19(18(21)11-22-23)26-17-9-3-14(12-24)4-10-17/h3-11,13,24H,12H2,1-2H3

>  <InChI Key>
BRSNXYWTPOJCCY-UHFFFAOYSA-N

