
 CID 46231597

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.7378    2.4717    3.1132 C   0  0  0  0  0
    3.1178    1.8947    2.9329 C   0  0  0  0  0
    3.7760    2.1511    1.7181 C   0  0  0  0  0
    5.0558    1.6541    1.4750 C   0  0  0  0  0
    5.6863    0.8652    2.4367 C   0  0  0  0  0
    5.0770    0.6329    3.6813 C   0  0  0  0  0
    3.7809    1.1420    3.9264 C   0  0  0  0  0
    3.1389    0.8768    5.1885 C   0  0  0  0  0
    2.6272    0.6589    6.2060 N   0  0  0  0  0
    5.8124   -0.2001    4.6998 C   0  0  0  0  0
    5.5792    1.9198    0.2312 O   0  0  0  0  0
    6.9326    2.1215    0.0922 C   0  0  0  0  0
    7.7177    2.8194    1.0107 C   0  0  0  0  0
    9.0813    3.0017    0.7676 C   0  0  0  0  0
    9.6639    2.5350   -0.4187 C   0  0  0  0  0
    8.8599    1.8588   -1.3472 C   0  0  0  0  0
    7.5022    1.6573   -1.0931 C   0  0  0  0  0
   11.1248    2.7978   -0.7206 C   0  0  0  0  0
   11.4295    4.1252   -1.4294 C   0  0  0  0  0
   10.6338    4.2755   -2.7085 C   0  0  0  0  0
   10.7354    3.5383   -3.6813 O   0  0  0  0  0
    9.7606    5.3192   -2.6466 N   0  0  0  0  0
    9.7487    6.0931   -1.5368 C   0  0  0  0  0
    8.9840    7.0172   -1.3225 O   0  0  0  0  0
   11.0164    5.6055   -0.4407 S   0  0  0  0  0
    1.2110    2.0611    3.9784 H   0  0  0  0  0
    1.1218    2.2482    2.2350 H   0  0  0  0  0
    1.8018    3.5577    3.2347 H   0  0  0  0  0
    3.2842    2.7405    0.9458 H   0  0  0  0  0
    6.6601    0.4286    2.2251 H   0  0  0  0  0
    5.7331    0.2384    5.6998 H   0  0  0  0  0
    6.8818   -0.2540    4.4673 H   0  0  0  0  0
    5.4112   -1.2180    4.7130 H   0  0  0  0  0
    7.2831    3.2326    1.9168 H   0  0  0  0  0
    9.6786    3.5321    1.5071 H   0  0  0  0  0
    9.2801    1.4910   -2.2825 H   0  0  0  0  0
    6.8859    1.1407   -1.8247 H   0  0  0  0  0
   11.4955    1.9722   -1.3440 H   0  0  0  0  0
   11.7009    2.7307    0.2118 H   0  0  0  0  0
   12.4940    4.1829   -1.6796 H   0  0  0  0  0
    9.1161    5.5028   -3.3982 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  3  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 25  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
M  END

>  <Chemical Name>
CID 46231597

>  <PubChem CID>
46231597

>  <Formula>
C19H16N2O3S

>  <Molecular Weight>
352.408000

>  <IUPAC Name>
4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2,6-dimethylbenzonitrile

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC(=C1C#N)C)OC2=CC=C(C=C2)CC3C(=O)NC(=O)S3

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C#N)C)OC2=CC=C(C=C2)CC3C(=O)NC(=O)S3

>  <InChI Std. ID>
InChI=1S/C19H16N2O3S/c1-11-7-15(8-12(2)16(11)10-20)24-14-5-3-13(4-6-14)9-17-18(22)21-19(23)25-17/h3-8,17H,9H2,1-2H3,(H,21,22,23)

>  <InChI Key>
AFNYQXYKHONVQH-UHFFFAOYSA-N

