11233958
  -OEChem-05122402092D

 42 45  0     0  0  0  0  0  0999 V2000
    4.6783   -0.9937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497   -0.9980    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    1.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.6158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007    0.3110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3323   -1.4578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007   -0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6097    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6097   -1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5052    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5233   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6278    0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5414    0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2458   -1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3504   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8815    0.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2057    1.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    1.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    2.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5449   -1.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1218    1.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    2.5100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1262    0.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6062    1.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7474   -1.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9168    0.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11233958

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABgAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAFgBwAAAHgQAAAAACAjB1gQ+wZMIEAioATV3VACCgCBxCjAI2Dw4ZNgIIOLgkZGEIAhghgDIyEcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-pyridylmethylene)thiazolidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-pyridinylmethylidene)-4-thiazolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,5<I>Z</I>)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_NAME>
(2E,5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-pyridylmethylene)thiazolidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N3OS2/c1-3-22-16(12-13-8-6-7-11-20-13)25-17(18(22)23)19-21(2)14-9-4-5-10-15(14)24-19/h4-12H,3H2,1-2H3/b16-12+,19-17-

> <PUBCHEM_IUPAC_INCHIKEY>
UYFLAORTCSDPFM-LJPFBKGQSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
367.08130452

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17N3OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
367.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=CC2=CC=CC=N2)SC(=C3N(C4=CC=CC=C4S3)C)C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1/C(=C\C2=CC=CC=N2)/S/C(=C\3/N(C4=CC=CC=C4S3)C)/C1=O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.08130452

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
11  16  8
15  19  8
16  20  8
19  20  8
2  12  8
2  8  8
21  22  8
22  23  8
23  25  8
24  25  8
5  10  8
5  12  8
6  21  8
6  24  8
8  10  8
9  11  8
9  15  8

$$$$