4893183
  -OEChem-05142412462D

 60 64  0     1  0  0  0  0  0999 V2000
   11.5542    0.0347    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3007   -0.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.5208    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244   -2.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -1.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1043   -1.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7763   -1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2796   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1496   -2.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9478   -2.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0711   -0.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6693    0.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9240   -2.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7210   -2.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2308   -2.5447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3926   -1.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5340    0.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 21  3  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  2  0  0  0  0
 13 21  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 20 25  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 56  1  0  0  0  0
 32 34  2  0  0  0  0
 32 57  1  0  0  0  0
 33 35  2  0  0  0  0
 33 58  1  0  0  0  0
 34 35  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4893183

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
836

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8YIEAAAAAAACB0AAAHgQAAAAADQTh2AazBoMABEiYBqlS0ACiCABkIAAIiAGOjMiPpjKEtTuHOSrswxMaqY+Y2fKOoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-(4-benzyloxy-3-methoxy-phenyl)-3-(2-furylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-furanylmethyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(furan-2-ylmethyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

> <PUBCHEM_IUPAC_NAME>
3-(furan-2-ylmethyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(furan-2-ylmethyl)-8-(3-methoxy-4-phenylmethoxy-phenyl)-6-oxidanylidene-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-(4-benzoxy-3-methoxy-phenyl)-3-(2-furfuryl)-6-keto-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H25N3O4S/c1-32-25-12-20(9-10-24(25)34-16-19-6-3-2-4-7-19)22-13-26(31)30-17-29(15-21-8-5-11-33-21)18-35-27(30)23(22)14-28/h2-12,22H,13,15-18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZKQFSSGFXLHRKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
487.15657746

> <PUBCHEM_MOLECULAR_FORMULA>
C27H25N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
487.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C2CC(=O)N3CN(CSC3=C2C#N)CC4=CC=CO4)OCC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C2CC(=O)N3CN(CSC3=C2C#N)CC4=CC=CO4)OCC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.15657746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15  18  8
15  19  8
18  22  8
19  23  8
20  25  8
22  24  8
23  24  8
25  26  8
26  27  8
3  20  8
3  27  8
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8
9  15  3

$$$$