2191016
  -OEChem-05062401082D

 38 39  0     0  0  0  0  0  0999 V2000
    4.8147    2.7252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    1.7547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    2.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    3.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    3.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    3.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4739    3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.9403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.9403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6502    3.8642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9221    3.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4090    2.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0905    3.0988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5387    3.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  2  0  0  0  0
  5 22  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2191016

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABgAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgQAAAAADAih2AYyyIMABAioAiRSTACCEQAhAhAIiACIZMgIICLAkZGEIAhggABIyYcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl [(4Z)-4-[[4-(dimethylamino)phenyl]methylene]-5-oxo-thiazol-2-yl]sulfanylformate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-thiazolyl]thio]formic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl [(4<I>Z</I>)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate

> <PUBCHEM_IUPAC_NAME>
ethyl [(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl [(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxidanylidene-1,3-thiazol-2-yl]sulfanylmethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(4Z)-4-[4-(dimethylamino)benzylidene]-5-keto-2-thiazolin-2-yl]thio]formic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N2O3S2/c1-4-20-15(19)22-14-16-12(13(18)21-14)9-10-5-7-11(8-6-10)17(2)3/h5-9H,4H2,1-3H3/b12-9-

> <PUBCHEM_IUPAC_INCHIKEY>
WNEGJFXAROHZJG-XFXZXTDPSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
336.06023472

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)SC1=NC(=CC2=CC=C(C=C2)N(C)C)C(=O)S1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)SC1=N/C(=C\C2=CC=C(C=C2)N(C)C)/C(=O)S1

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.06023472

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  12  8
11  13  8
8  10  8
8  11  8
9  12  8
9  13  8

$$$$