24979198
  -OEChem-05072410232D

 42 44  0     0  0  0  0  0  0999 V2000
    5.8046    2.0818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -2.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046   -0.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385    0.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706    0.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898   -1.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385    2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2687    1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2687    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    1.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    0.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    2.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    1.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371    3.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    3.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    0.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    1.0807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -3.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719   -2.9967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260   -2.1211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.9673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026   -0.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9997    2.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8056    0.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    3.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8056    2.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  5 18  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24979198

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQEAAAADAzF3gSzxJMQAAipA6VydgCCEAFkIhApmCE8bNoIJj6o2ZOEMchmphiIyUeYAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-ethyl-5-methyl-isoxazol-4-yl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(3-ethyl-5-methyl-4-isoxazolyl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone

> <PUBCHEM_IUPAC_NAME>
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-ethyl-5-methyl-isoxazol-4-yl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O2S/c1-3-14-15(12(2)22-19-14)16(21)20-10-7-11-23-17(20)18-13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WRWRCKRNJCKNRG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
329.11979803

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
329.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NOC(=C1C(=O)N2CCCSC2=NC3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NOC(=C1C(=O)N2CCCSC2=NC3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
84

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.11979803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
18  19  8
18  20  8
19  21  8
2  14  8
2  6  8
20  22  8
21  23  8
22  23  8
6  13  8

$$$$