2998821
  -OEChem-05042408372D

 56 58  0     1  0  0  0  0  0999 V2000
    7.1962    5.8170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    6.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    4.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1830    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   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -5.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -6.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -6.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -6.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -6.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    5.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    6.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4 22  2  0  0  0  0
  5 27  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 44  1  0  0  0  0
 10 25  1  0  0  0  0
 10 50  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
 26 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2998821

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQQAAADBzhmAayyIPABAKIAiXSWHKCAAAlAgAIiAFIbMgKJjLAtZ2HMQhk1AHY6Ye8yCCOAACAQAAAAAAAAQCAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-methyl-2-(4-morpholinoanilino)-2-oxo-ethyl] 3-(methanesulfonamido)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(methanesulfonamido)benzoic acid [1-[4-(4-morpholinyl)anilino]-1-oxopropan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate

> <PUBCHEM_IUPAC_NAME>
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-[(4-morpholin-4-ylphenyl)amino]-1-oxidanylidene-propan-2-yl] 3-(methylsulfonylamino)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(methanesulfonamido)benzoic acid [2-keto-1-methyl-2-(4-morpholinoanilino)ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N3O6S/c1-15(30-21(26)16-4-3-5-18(14-16)23-31(2,27)28)20(25)22-17-6-8-19(9-7-17)24-10-12-29-13-11-24/h3-9,14-15,23H,10-13H2,1-2H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
UWRANEOUFWFWAI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
447.14640670

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
447.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1=CC=C(C=C1)N2CCOCC2)OC(=O)C3=CC(=CC=C3)NS(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NC1=CC=C(C=C1)N2CCOCC2)OC(=O)C3=CC(=CC=C3)NS(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.14640670

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  16  8
15  17  8
16  19  8
17  20  8
18  19  8
18  20  8
21  23  3
24  26  8
24  28  8
25  26  8
25  29  8
28  30  8
29  30  8

$$$$