2212317
  -OEChem-04262420462D

 48 49  0     1  0  0  0  0  0999 V2000
   10.6603    1.8170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.3170    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    2.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    1.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    1.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    2.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2212317

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgQAQAAADAjhmAayyIMABAKIAiVSWHCCAAAlAgAIiAEIZMgIYDrA1ZGcIYhghgDIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[2-[methyl(methylsulfonyl)amino]phenyl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[2-[methyl(methylsulfonyl)amino]benzoyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[2-[methyl(methylsulfonyl)amino]phenyl]carbonylpiperazine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[mesyl(methyl)amino]benzoyl]piperazine-1-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H23N3O5S/c1-4-24-16(21)19-11-9-18(10-12-19)15(20)13-7-5-6-8-14(13)17(2)25(3,22)23/h5-8H,4,9-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
JWQBGTFPGAFAQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
369.13584202

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
369.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2N(C)S(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2N(C)S(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
95.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.13584202

> <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>
15  17  8
15  18  8
17  19  8
18  20  8
19  22  8
20  22  8

$$$$