24687536
  -OEChem-04262417342D

 60 62  0     0  0  0  0  0  0999 V2000
    3.7320    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 N   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
    2.8660    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    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
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    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
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    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
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5000    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
    9.7942   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 22  2  0  0  0  0
  6 27  1  0  0  0  0
  6 32  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  1  0  0  0  0
  9 53  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  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 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  2  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24687536

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
731

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQQAAADATh2AYyD4LABAKIAiHSGHLCCBAkIAAIiJlODMgOJjKEtR+HMShm1hGYqYeYyDCOQAAAgAAMAACAAAEAABgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(2-methoxyphenyl)methylamino]-2-oxo-ethyl] 4-methyl-3-(1-piperidylsulfonyl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-3-(1-piperidinylsulfonyl)benzoic acid [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

> <PUBCHEM_IUPAC_NAME>
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(2-methoxyphenyl)methylamino]-2-oxidanylidene-ethyl] 4-methyl-3-piperidin-1-ylsulfonyl-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-3-piperidinosulfonyl-benzoic acid [2-keto-2-(o-anisylamino)ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N2O6S/c1-17-10-11-18(14-21(17)32(28,29)25-12-6-3-7-13-25)23(27)31-16-22(26)24-15-19-8-4-5-9-20(19)30-2/h4-5,8-11,14H,3,6-7,12-13,15-16H2,1-2H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
YLFUTIKBILOBOJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
460.16680779

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
460.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)OCC(=O)NCC2=CC=CC=C2OC)S(=O)(=O)N3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)OCC(=O)NCC2=CC=CC=C2OC)S(=O)(=O)N3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.16680779

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  16  8
15  17  8
16  19  8
17  18  8
18  21  8
19  21  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$