4800240
  -OEChem-05231308312D

 52 54  0     0  0  0  0  0  0999 V2000
   10.6603   -5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    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
    3.7320    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
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    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
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   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
    8.0622   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.2500    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
    9.7942   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 43  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  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 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 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 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4800240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgYQQAAADAbh2CYyB4LABAKIAiFSEHDCCBAgJQAIiJsODogOJjKFtxuHMChk1hGYqAeYyICOJAAAgAAAIABIAAEAAABAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-chlorophenyl)methyl]-2-(4-methoxy-3-morpholinosulfonyl-phenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(4-chlorophenyl)methyl]-2-[4-methoxy-3-(4-morpholinylsulfonyl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(4-chlorophenyl)methyl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-chlorophenyl)methyl]-2-(4-methoxy-3-morpholin-4-ylsulfonyl-phenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-chlorobenzyl)-2-(4-methoxy-3-morpholinosulfonyl-phenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23ClN2O5S/c1-27-18-7-4-16(12-19(18)29(25,26)23-8-10-28-11-9-23)13-20(24)22-14-15-2-5-17(21)6-3-15/h2-7,12H,8-11,13-14H2,1H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
FIAQWHOSAOPLDN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
438.101621

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23ClN2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
438.92502

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CC(=O)NCC2=CC=C(C=C2)Cl)S(=O)(=O)N3CCOCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CC(=O)NCC2=CC=C(C=C2)Cl)S(=O)(=O)N3CCOCC3

> <PUBCHEM_CACTVS_TPSA>
93.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.101621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  19  8
17  20  8
19  20  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$