17575167
  -OEChem-04232405442D

 58 61  0     0  0  0  0  0  0999 V2000
    6.4103   -3.1887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -4.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1016   -1.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4113   -2.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4113   -4.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1016   -4.7266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5765   -2.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8863   -1.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8863   -4.7266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5765   -4.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765   -2.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -1.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    4.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    4.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 32  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8 17  2  0  0  0  0
  9 21  2  0  0  0  0
  9 32  1  0  0  0  0
 10 24  2  0  0  0  0
 10 58  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 30  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 31  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 23 32  1  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17575167

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
852

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAQAAAAA8QIAAAAAAAEABAAAAHgQYAAAADAjh2AYzwINABAioAidydACSEAHhAhAZiAE4ZNgKICrg2ZGHIAhgjgDYyYcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E)-6-[[4-(diethylamino)phenyl]methylene]-5-imino-2-(2-morpholino-2-oxo-ethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-[2-(4-morpholinyl)-2-oxoethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME>
(6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E)-5-azanylidene-6-[[4-(diethylamino)phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E)-6-[4-(diethylamino)benzylidene]-5-imino-2-(2-keto-2-morpholino-ethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N6O3S/c1-3-26(4-2)16-7-5-15(6-8-16)13-17-20(23)28-22(24-21(17)30)32-18(25-28)14-19(29)27-9-11-31-12-10-27/h5-8,13,23H,3-4,9-12,14H2,1-2H3/b17-13+,23-20?

> <PUBCHEM_IUPAC_INCHIKEY>
IZQQXHGHOWQDNH-GOIUDQGLSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
454.17870989

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N6O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
454.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=CC=C(C=C1)C=C2C(=N)N3C(=NC2=O)SC(=N3)CC(=O)N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=CC=C(C=C1)/C=C/2\C(=N)N3C(=NC2=O)SC(=N3)CC(=O)N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.17870989

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
18  25  8
18  26  8
22  28  8
22  29  8
25  28  8
26  29  8

$$$$