3004840
  -OEChem-05241321262D

 35 35  0     0  0  0  0  0  0999 V2000
    8.0622    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 30  1  0  0  0  0
  7 20  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3004840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
423

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAADAzBkAYzxoLABACMAqVWUACCCAAhIgkIiIEPbMiOJjrMsZuFMChk1BHY6MeQQAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-2-[(carbamothioylamino)methylene]-N-(2-methoxyphenyl)-3-oxo-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-2-[(carbamothioylamino)methylidene]-N-(2-methoxyphenyl)-3-oxobutanamide

> <PUBCHEM_IUPAC_NAME>
(2Z)-2-[(carbamothioylamino)methylidene]-N-(2-methoxyphenyl)-3-oxobutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-2-[(carbamothioylamino)methylidene]-N-(2-methoxyphenyl)-3-oxidanylidene-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-acetyl-N-(2-methoxyphenyl)-3-thioureido-acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H15N3O3S/c1-8(17)9(7-15-13(14)20)12(18)16-10-5-3-4-6-11(10)19-2/h3-7H,1-2H3,(H,16,18)(H3,14,15,20)/b9-7-

> <PUBCHEM_IUPAC_INCHIKEY>
QGNTUJSBSTYHCR-CLFYSBASSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
293.083412

> <PUBCHEM_MOLECULAR_FORMULA>
C13H15N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
293.3415

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C(=CNC(=S)N)C(=O)NC1=CC=CC=C1OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)/C(=C/NC(=S)N)/C(=O)NC1=CC=CC=C1OC

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.083412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
28

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
13  15  8
14  15  8
8  10  8
8  9  8
9  13  8

$$$$