54765750
  -OEChem-05052419052D

 55 55  0     0  0  0  0  0  0999 V2000
    0.0000    6.3513    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    6.3513    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8067   10.5826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    0.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426    4.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    4.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9407    9.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    2.0826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2087    9.0826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9407   12.0826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    3.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426    0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106    0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426    3.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2087    5.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2087    6.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426    6.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    6.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2087    8.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426    7.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    7.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    9.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747   10.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9407   11.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2087   11.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2087   12.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747   12.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6728   11.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9532    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5547    2.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985    2.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    3.6652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5547    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9532    0.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5547    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9532    3.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8057    6.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6116    6.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8057    7.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6116    7.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    9.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717   10.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717   12.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747   13.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9828   10.5457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2097   11.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3628   11.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    6.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    6.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3 26  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  7 24  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
  9 47  1  0  0  0  0
 10 26  1  0  0  0  0
 10 29  2  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54765750

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABGAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgQQAAAADAjh2ga+yZPIFAioAjX3XACC0CB1CjAI2DE4bNgKJvrg9ZmHMYhk1AHY6ceY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O4S.2ClH/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);2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
VIFJMNAUVVRUMR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
473.0942828

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25Cl2N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
474.4

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

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

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.0942828

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  26  8
10  29  8
18  19  8
18  20  8
19  22  8
20  23  8
21  22  8
21  23  8
25  26  8
25  27  8
27  28  8
28  29  8

$$$$