54765751
  -OEChem-04232411512D

 51 53  0     0  0  0  0  0  0999 V2000
    7.1962    4.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    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
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -2.7500    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
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    5.4641    0.2500    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
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.2500    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
    1.7880   -4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 28  1  0  0  0  0
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  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  9 30  1  0  0  0  0
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 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
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 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54765751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgQQAAAADAjh2ga+yZPIFAioAjX3XACC0CB1CjAI2DE4bNgKJvrg9ZmHMYhk1AHY6ceY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-morpholinoethyl 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[[2-(methylthio)-3-pyridinyl]-oxomethyl]amino]benzoic acid 2-(4-morpholinyl)ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-morpholin-4-ylethyl 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]benzoate

> <PUBCHEM_IUPAC_NAME>
2-morpholin-4-ylethyl 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-morpholin-4-ylethyl 4-[(2-methylsulfanylpyridin-3-yl)carbonylamino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[2-(methylthio)nicotinoyl]amino]benzoic acid 2-morpholinoethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O4S/c1-28-19-17(3-2-8-21-19)18(24)22-16-6-4-15(5-7-16)20(25)27-14-11-23-9-12-26-13-10-23/h2-8H,9-14H2,1H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
HLQQKGUVZVQPQE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
401.14092740

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=C(C=CC=N1)C(=O)NC2=CC=C(C=C2)C(=O)OCCN3CCOCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=C(C=CC=N1)C(=O)NC2=CC=C(C=C2)C(=O)OCCN3CCOCC3

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.14092740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
16  17  8
16  18  8
17  20  8
18  21  8
19  20  8
19  21  8
23  24  8
23  25  8
25  26  8
26  27  8
8  24  8
8  27  8

$$$$