5742517
  -OEChem-05042408322D

 31 32  0     0  0  0  0  0  0999 V2000
    5.6350    3.5194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    2.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    2.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382    2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    2.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    2.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    1.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0531    2.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990    3.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234    3.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5742517

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAAAAAAAAHgQYCAAADAzFwASDAAJiAgioAqRWZAAAEAFgIgAZKIAAAEgIBAAACQAAQAAAQAAIkYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4E)-3-hydroxy-4-[[(4-methyl-2-methylimino-thiazol-3-yl)amino]methylene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4E)-3-hydroxy-4-[[(4-methyl-2-methylimino-3-thiazolyl)amino]methylidene]-1-cyclohexa-2,5-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>E</I>)-3-hydroxy-4-[[(4-methyl-2-methylimino-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(4E)-3-hydroxy-4-[[(4-methyl-2-methylimino-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E)-4-[[(4-methyl-2-methylimino-1,3-thiazol-3-yl)amino]methylidene]-3-oxidanyl-cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E)-3-hydroxy-4-[[(4-methyl-2-methylimino-4-thiazolin-3-yl)amino]methylene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13N3O2S/c1-8-7-18-12(13-2)15(8)14-6-9-3-4-10(16)5-11(9)17/h3-7,14,17H,1-2H3/b9-6+,13-12?

> <PUBCHEM_IUPAC_INCHIKEY>
PPUZOLMPAZLKPT-GRXYHIKXSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
263.07284784

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
263.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CSC(=NC)N1NC=C2C=CC(=O)C=C2O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CSC(=NC)N1N/C=C/2\C=CC(=O)C=C2O

> <PUBCHEM_CACTVS_TPSA>
90.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.07284784

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  8  8
4  7  8
4  8  8
7  10  8

$$$$