
 BDBM50306406

 37 39  0  0  0  0  0  0  0  0999 V2000
    4.8296   -1.4705    0.8078 C   0  0  0  0  0
    4.5472   -2.8554    0.2964 C   0  0  0  0  0
    5.4659   -3.8872    0.5415 C   0  0  0  0  0
    5.2315   -5.1749    0.0600 C   0  0  0  0  0
    4.0865   -5.4404   -0.6865 C   0  0  0  0  0
    3.1623   -4.4235   -0.9340 C   0  0  0  0  0
    3.3623   -3.1431   -0.4046 C   0  0  0  0  0
    2.4943   -2.0903   -0.6051 O   0  0  0  0  0
    1.1390   -2.3004   -0.7032 C   0  0  0  0  0
    0.4290   -3.2686    0.0072 C   0  0  0  0  0
   -0.9505   -3.3995   -0.1789 C   0  0  0  0  0
   -1.6415   -2.5383   -1.0450 C   0  0  0  0  0
   -0.9324   -1.5205   -1.6945 C   0  0  0  0  0
    0.4493   -1.4061   -1.5245 C   0  0  0  0  0
   -3.1297   -2.6995   -1.2547 C   0  0  0  0  0
   -3.9565   -2.0315   -0.2050 C   0  0  0  0  0
   -4.4519   -2.5842    0.9109 C   0  0  0  0  0
   -5.2193   -1.7548    1.6666 N   0  0  0  0  0
   -5.3897   -0.4865    1.1664 C   0  0  0  0  0
   -6.0523    0.4087    1.6644 O   0  0  0  0  0
   -4.4890   -0.3685   -0.3504 S   0  0  0  0  0
   -4.2519   -3.8624    1.3233 O   0  0  0  0  0
    5.8879   -1.3511    1.0624 H   0  0  0  0  0
    4.2326   -1.2690    1.7022 H   0  0  0  0  0
    4.6025   -0.7206    0.0429 H   0  0  0  0  0
    6.3761   -3.6895    1.1031 H   0  0  0  0  0
    5.9510   -5.9665    0.2539 H   0  0  0  0  0
    3.9139   -6.4384   -1.0814 H   0  0  0  0  0
    2.2904   -4.6455   -1.5430 H   0  0  0  0  0
    0.9333   -3.9336    0.7024 H   0  0  0  0  0
   -1.4863   -4.1804    0.3576 H   0  0  0  0  0
   -1.4483   -0.8136   -2.3410 H   0  0  0  0  0
    0.9918   -0.6162   -2.0380 H   0  0  0  0  0
   -3.3622   -3.7726   -1.2927 H   0  0  0  0  0
   -3.4051   -2.3249   -2.2499 H   0  0  0  0  0
   -5.6791   -2.0002    2.5286 H   0  0  0  0  0
   -4.6436   -3.9478    2.2066 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  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
M  END

>  <Chemical Name>
BDBM50306406

>  <PubChem CID>
91934057

>  <Formula>
C17H15NO3S

>  <Molecular Weight>
313.371000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC=C1OC2=CC=C(C=C2)CC3=C(NC(=O)S3)O

>  <Isomeric SMILES>
CC1=CC=CC=C1OC2=CC=C(C=C2)CC3=C(NC(=O)S3)O

>  <InChI Std. ID>
InChI=1S/C17H15NO3S/c1-11-4-2-3-5-14(11)21-13-8-6-12(7-9-13)10-15-16(19)18-17(20)22-15/h2-9,19H,10H2,1H3,(H,18,20)

>  <InChI Key>
BHVGTWGAMFJJGS-UHFFFAOYSA-N

