6490494
  -OEChem-05062403252D

 27 30  0     0  0  0  0  0  0999 V2000
    2.5836    1.3376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938   -0.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989    0.9753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    2.9471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615   -2.3343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012   -2.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    0.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    3.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -1.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -3.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056    1.1031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305   -0.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    3.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -2.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004   -1.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601   -3.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  2  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6490494

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
427

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoABAAAAAAAAAAAAAAAAAAWLFgAAwAAAAAAAAAFgB/AAAHgQQAAAADAjB3gS90bbJkAisAzV3dACD8K3xGrgJ2bU4dNiIaLLgnZGUIAxolALIyacciYCeAACAQCAGAQAAAQCAQAwCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8Z)-8-(1H-imidazol-5-ylmethylene)-6H-pyrrolo[2,3-g][1,3]benzothiazol-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8Z)-8-(1H-imidazol-5-ylmethylidene)-6H-pyrrolo[2,3-g][1,3]benzothiazol-7-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>Z</I>)-8-(1<I>H</I>-imidazol-5-ylmethylidene)-6<I>H</I>-pyrrolo[2,3-g][1,3]benzothiazol-7-one

> <PUBCHEM_IUPAC_NAME>
(8Z)-8-(1H-imidazol-5-ylmethylidene)-6H-pyrrolo[2,3-g][1,3]benzothiazol-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8Z)-8-(1H-imidazol-5-ylmethylidene)-6H-pyrrolo[2,3-g][1,3]benzothiazol-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8Z)-8-(1H-imidazol-5-ylmethylene)-6H-pyrrolo[2,3-g][1,3]benzothiazol-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H8N4OS/c18-13-8(3-7-4-14-5-15-7)11-9(17-13)1-2-10-12(11)19-6-16-10/h1-6H,(H,14,15)(H,17,18)/b8-3-

> <PUBCHEM_IUPAC_INCHIKEY>
VFBGXTUGODTSPK-BAQGIRSFSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
268.04188206

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
268.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C3=C1NC(=O)C3=CC4=CN=CN4)SC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C\3=C1NC(=O)/C3=C\C4=CN=CN4)SC=N2

> <PUBCHEM_CACTVS_TPSA>
98.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.04188206

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1  10  8
1  17  8
10  12  8
12  15  8
13  15  8
16  18  8
4  12  8
4  17  8
5  16  8
5  19  8
6  18  8
6  19  8
7  10  8
7  8  8
8  13  8

$$$$