51116281
  -OEChem-04252412592D

 40 42  0     0  0  0  0  0  0999 V2000
    6.3582    4.2585    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    5.5186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    4.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    4.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    5.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    4.3760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    6.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    6.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 37  1  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 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51116281

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgQQAAAADAzBmAQzzoPABACMAiXWWACCCAAlIgkIiIEObMiMJjLEtZuGOyjs1BPI6ae42SOeCEAAAAAAAAAQgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-acetamidophenyl) 4-(2-thioxo-1H-imidazol-3-yl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-sulfanylidene-1H-imidazol-3-yl)benzoic acid (4-acetamidophenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-acetamidophenyl) 4-(2-sulfanylidene-1<I>H</I>-imidazol-3-yl)benzoate

> <PUBCHEM_IUPAC_NAME>
(4-acetamidophenyl) 4-(2-sulfanylidene-1H-imidazol-3-yl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-acetamidophenyl) 4-(2-sulfanylidene-1H-imidazol-3-yl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-thioxo-4-imidazolin-1-yl)benzoic acid (4-acetamidophenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15N3O3S/c1-12(22)20-14-4-8-16(9-5-14)24-17(23)13-2-6-15(7-3-13)21-11-10-19-18(21)25/h2-11H,1H3,(H,19,25)(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
MQUKWCUGLONDNE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
353.08341252

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N3C=CNC3=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N3C=CNC3=S

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.08341252

> <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>
0

> <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
15  16  8
18  20  8
18  21  8
19  22  8
19  23  8
20  22  8
21  23  8
5  14  8
5  15  8
6  14  8
6  16  8
8  10  8
8  11  8
9  12  8
9  13  8

$$$$