4485376
  -OEChem-05181318362D

 54 55  0     0  0  0  0  0  0999 V2000
    4.5981    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    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
    2.8660   -6.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    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
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    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
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  2  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  2  0  0  0  0
  4 32  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 52  1  0  0  0  0
 10 33  1  0  0  0  0
 10 53  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 54  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 32  1  0  0  0  0
 27 30  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 51  1  0  0  0  0
M  CHG  4   5  -1   6  -1  12   1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
4485376

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQcAAAADQyhmAIzxoLyRACNAiVSUwKCCAAkIgs+qAFGbMqOJjKE9d+HOSj00RMI6YecyPCOwAABQAQIAACAAAKACBAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[[2-(2-isopropyl-5-methyl-phenoxy)acetyl]amino]carbamothioyl]-3,5-dinitro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[[2-(5-methyl-2-propan-2-ylphenoxy)-1-oxoethyl]hydrazo]-sulfanylidenemethyl]-3,5-dinitrobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[2-(5-methyl-2-propan-2-yl-phenoxy)ethanoylamino]carbamothioyl]-3,5-dinitro-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[[2-(2-isopropyl-5-methyl-phenoxy)acetyl]amino]thiocarbamoyl]-3,5-dinitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N5O7S/c1-11(2)16-5-4-12(3)6-17(16)32-10-18(26)22-23-20(33)21-19(27)13-7-14(24(28)29)9-15(8-13)25(30)31/h4-9,11H,10H2,1-3H3,(H,22,26)(H2,21,23,27,33)

> <PUBCHEM_IUPAC_INCHIKEY>
NKMXKXGKQYYQKJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
475.116169

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N5O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
475.47504

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C(C)C)OCC(=O)NNC(=S)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C(C)C)OCC(=O)NNC(=S)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
203

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
475.116169

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  19  8
16  20  8
19  22  8
20  21  8
21  22  8
26  27  8
26  28  8
27  30  8
28  29  8
29  31  8
30  31  8

$$$$