
 BDBM50306362

 40 42  0  0  0  0  0  0  0  0999 V2000
    9.4199   -4.9797    1.1333 C   0  0  0  0  0
    8.6887   -3.6793    0.9385 C   0  0  0  0  0
    7.3677   -3.6299    0.4505 C   0  0  0  0  0
    6.7654   -2.3798    0.2316 C   0  0  0  0  0
    7.4583   -1.1933    0.4795 C   0  0  0  0  0
    8.7513   -1.2428    0.9946 C   0  0  0  0  0
    9.3689   -2.4779    1.1996 C   0  0  0  0  0
    6.7574   -0.0294    0.2636 O   0  0  0  0  0
    7.4165    1.0816   -0.2094 C   0  0  0  0  0
    6.9640    2.3111    0.2699 C   0  0  0  0  0
    7.5396    3.4982   -0.1859 C   0  0  0  0  0
    8.5783    3.4679   -1.1270 C   0  0  0  0  0
    9.0092    2.2285   -1.6227 C   0  0  0  0  0
    8.4188    1.0416   -1.1801 C   0  0  0  0  0
    9.1833    4.7582   -1.6334 C   0  0  0  0  0
    8.6038    5.1997   -2.9389 C   0  0  0  0  0
    7.5858    6.0489   -3.1342 C   0  0  0  0  0
    7.2813    6.2815   -4.4381 N   0  0  0  0  0
    8.0660    5.6275   -5.3563 C   0  0  0  0  0
    7.9731    5.6930   -6.5699 O   0  0  0  0  0
    9.2587    4.6689   -4.4765 S   0  0  0  0  0
    6.8603    6.6616   -2.1647 O   0  0  0  0  0
    6.5802   -4.8794    0.1673 C   0  0  0  0  0
    8.7557   -5.7647    1.5061 H   0  0  0  0  0
   10.2222   -4.8717    1.8714 H   0  0  0  0  0
    9.8610   -5.3029    0.1852 H   0  0  0  0  0
    5.7442   -2.3215   -0.1392 H   0  0  0  0  0
    9.2912   -0.3321    1.2371 H   0  0  0  0  0
   10.3906   -2.4976    1.5736 H   0  0  0  0  0
    6.1567    2.3448    0.9966 H   0  0  0  0  0
    7.1670    4.4481    0.1920 H   0  0  0  0  0
    9.7976    2.1793   -2.3711 H   0  0  0  0  0
    8.7455    0.0964   -1.6048 H   0  0  0  0  0
   10.2721    4.6422   -1.7138 H   0  0  0  0  0
    9.0436    5.5429   -0.8778 H   0  0  0  0  0
    6.5477    6.8852   -4.7724 H   0  0  0  0  0
    6.1350    7.1361   -2.6005 H   0  0  0  0  0
    5.5786   -4.6473   -0.2105 H   0  0  0  0  0
    6.4541   -5.4640    1.0843 H   0  0  0  0  0
    7.0870   -5.4866   -0.5890 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 32  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 22 37  1  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
BDBM50306362

>  <PubChem CID>
91934018

>  <Formula>
C18H17NO3S

>  <Molecular Weight>
327.398000

>  <IUPAC Name>
5-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)OC2=CC=C(C=C2)CC3=C(NC(=O)S3)O)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)OC2=CC=C(C=C2)CC3=C(NC(=O)S3)O)C

>  <InChI Std. ID>
InChI=1S/C18H17NO3S/c1-11-3-6-15(9-12(11)2)22-14-7-4-13(5-8-14)10-16-17(20)19-18(21)23-16/h3-9,20H,10H2,1-2H3,(H,19,21)

>  <InChI Key>
APCGGZOPXTVPGF-UHFFFAOYSA-N

