24818082
  -OEChem-04252406082D

 59 62  0     0  0  0  0  0  0999 V2000
    9.7942    2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -3.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  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 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 24  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 56  1  0  0  0  0
 29 31  2  0  0  0  0
 29 57  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24818082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABQAAAHgYAQAAADArh2CYwyYMABAKIAiTSSHDCABAlBwAIiBkIbsgKJjrBt5mHMYhmwAHY6ceYyCCOAAQAoAACAAAACAFAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-chlorophenyl)methyl 2-morpholino-5-(1-piperidylsulfonyl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-morpholinyl)-5-(1-piperidinylsulfonyl)benzoic acid (3-chlorophenyl)methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3-chlorophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

> <PUBCHEM_IUPAC_NAME>
(3-chlorophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-chlorophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonyl-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-morpholino-5-piperidinosulfonyl-benzoic acid (3-chlorobenzyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27ClN2O5S/c24-19-6-4-5-18(15-19)17-31-23(27)21-16-20(32(28,29)26-9-2-1-3-10-26)7-8-22(21)25-11-13-30-14-12-25/h4-8,15-16H,1-3,9-14,17H2

> <PUBCHEM_IUPAC_INCHIKEY>
GSQDMDBIOFOYCV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
478.1329208

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27ClN2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
479.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCOCC3)C(=O)OCC4=CC(=CC=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCOCC3)C(=O)OCC4=CC(=CC=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
84.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.1329208

> <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  19  8
15  21  8
16  20  8
16  22  8
19  20  8
21  22  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8

$$$$