49795816
  -OEChem-04242418502D

 56 58  0     1  0  0  0  0  0999 V2000
    4.3413   -6.5361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6909    0.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284    3.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -2.0361    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0179    0.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662   -1.0702    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4321   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003   -0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -2.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767    1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -4.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -4.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -5.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -5.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -5.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -7.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    5.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    4.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    5.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    7.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0310   -1.4895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926   -0.7302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128   -2.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7722   -2.4554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607   -0.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014   -0.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398   -1.4103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -1.9535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308   -2.6438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    0.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386    1.3067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323    2.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -3.7261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443   -3.7261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077    2.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    1.7680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -5.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443   -5.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653   -6.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -7.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -7.5731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790    5.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    3.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    6.2208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    4.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    6.8757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    7.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    7.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795816

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAABYAAAAAAAwYAAAAAAAAAABQAAAHgQQAAAADIzh2AayB4PABAiIAiFSEACCCAAgKBAIiJmODIgOZjKksTuXOCjk1hGYqAfUwAAOEQAAAAAAAAAiAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-1-[(4-methylsulfanylphenyl)methyl]azetidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-1-[[4-(methylthio)phenyl]methyl]-2-azetidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(4-methoxyphenoxy)ethyl]-2-methyl-1-[(4-methylsulfanylphenyl)methyl]azetidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-1-[(4-methylsulfanylphenyl)methyl]azetidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-1-[(4-methylsulfanylphenyl)methyl]azetidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(4-methoxyphenoxy)ethyl]-2-methyl-1-[4-(methylthio)benzyl]azetidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N2O3S/c1-22(12-14-24(22)16-17-4-10-20(28-3)11-5-17)21(25)23-13-15-27-19-8-6-18(26-2)7-9-19/h4-11H,12-16H2,1-3H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
AUDIFWHZKNICFG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
400.18206393

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
400.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCN1CC2=CC=C(C=C2)SC)C(=O)NCCOC3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCN1CC2=CC=C(C=C2)SC)C(=O)NCCOC3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
76.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.18206393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
13  15  8
13  16  8
15  18  8
16  19  8
18  20  8
19  20  8
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8
7  10  3

$$$$