2999311
  -OEChem-05072415522D

 50 50  0     0  0  0  0  0  0999 V2000
    8.0622   -2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8783    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6383    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  2  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 26  2  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  8 41  1  0  0  0  0
  9 22  1  0  0  0  0
  9 25  1  0  0  0  0
  9 42  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  1  0  0  0  0
 10 43  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 27  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 28  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2999311

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAADADl2AazCYLABAiIAiHSGAICAAAkCBAIiJlICMiKJjKgNRyDMQAs1yM4qYeIyCCOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(ethylcarbamoylamino)-2-oxo-ethyl] 2-[2-(ethylcarbamoylamino)-2-oxo-ethyl]sulfanylbenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(ethylcarbamoylamino)-2-oxoethyl]thio]benzoic acid [2-(ethylcarbamoylamino)-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate

> <PUBCHEM_IUPAC_NAME>
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(ethylcarbamoylamino)-2-oxidanylidene-ethyl] 2-[2-(ethylcarbamoylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(ethylcarbamoylamino)-2-keto-ethyl]thio]benzoic acid [2-(ethylcarbamoylamino)-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N4O6S/c1-3-18-16(25)20-13(22)9-27-15(24)11-7-5-6-8-12(11)28-10-14(23)21-17(26)19-4-2/h5-8H,3-4,9-10H2,1-2H3,(H2,18,20,22,25)(H2,19,21,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
IWTGDPQQVJFJHY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
410.12600561

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N4O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)NC(=O)COC(=O)C1=CC=CC=C1SCC(=O)NC(=O)NCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)NC(=O)COC(=O)C1=CC=CC=C1SCC(=O)NC(=O)NCC

> <PUBCHEM_CACTVS_TPSA>
168

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.12600561

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
12  13  8
12  14  8
13  15  8
14  18  8
15  19  8
18  19  8

$$$$