
 BDBM50306399

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.6444    2.5197    1.5882 C   0  0  0  0  0
    1.9833    2.1296    1.5633 C   0  0  0  0  0
    2.4103    1.1402    0.6742 C   0  0  0  0  0
    1.4922    0.5334   -0.1871 C   0  0  0  0  0
    0.1547    0.9388   -0.1693 C   0  0  0  0  0
   -0.2702    1.9266    0.7196 C   0  0  0  0  0
    1.7921   -0.4598   -1.0958 O   0  0  0  0  0
    2.9468   -1.1796   -0.9039 C   0  0  0  0  0
    4.0299   -0.8803   -1.7364 C   0  0  0  0  0
    5.2164   -1.6021   -1.6247 C   0  0  0  0  0
    5.3148   -2.6336   -0.6940 C   0  0  0  0  0
    4.2227   -2.9523    0.1160 C   0  0  0  0  0
    3.0174   -2.2346    0.0193 C   0  0  0  0  0
    1.8361   -2.6691    0.8591 C   0  0  0  0  0
    1.0051   -3.7208    0.1958 C   0  0  0  0  0
    1.0849   -5.0476    0.3680 C   0  0  0  0  0
    0.1877   -5.7704   -0.3525 N   0  0  0  0  0
   -0.6727   -5.0388   -1.1362 C   0  0  0  0  0
   -1.5512   -5.4800   -1.8559 O   0  0  0  0  0
   -0.2939   -3.3292   -0.9143 S   0  0  0  0  0
    1.9670   -5.6956    1.1713 O   0  0  0  0  0
    0.3147    3.2881    2.2826 H   0  0  0  0  0
    2.6975    2.5965    2.2367 H   0  0  0  0  0
    3.4591    0.8590    0.6705 H   0  0  0  0  0
   -0.5600    0.4729   -0.8435 H   0  0  0  0  0
   -1.3135    2.2305    0.7344 H   0  0  0  0  0
    3.9438   -0.0844   -2.4712 H   0  0  0  0  0
    6.0591   -1.3669   -2.2691 H   0  0  0  0  0
    6.2365   -3.2035   -0.6090 H   0  0  0  0  0
    4.3091   -3.7805    0.8175 H   0  0  0  0  0
    1.2127   -1.8140    1.1399 H   0  0  0  0  0
    2.2134   -3.0440    1.8207 H   0  0  0  0  0
    0.1079   -6.7740   -0.3562 H   0  0  0  0  0
    1.8156   -6.6471    1.0600 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 21 34  1  0  0  0
M  END

>  <Chemical Name>
BDBM50306399

>  <PubChem CID>
90838495

>  <Formula>
C16H13NO3S

>  <Molecular Weight>
299.344000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)OC2=CC=CC=C2CC3=C(NC(=O)S3)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)OC2=CC=CC=C2CC3=C(NC(=O)S3)O

>  <InChI Std. ID>
InChI=1S/C16H13NO3S/c18-15-14(21-16(19)17-15)10-11-6-4-5-9-13(11)20-12-7-2-1-3-8-12/h1-9,18H,10H2,(H,17,19)

>  <InChI Key>
BPTMGBOMNDFAOB-UHFFFAOYSA-N

