71562774
  -OEChem-05132411392D

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    6.3301   -4.8450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    6.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    5.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -6.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    5.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    6.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 40  1  0  0  0  0
  5 23  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  2  0  0  0  0
  7 23  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 18  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71562774

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgYQCAAADA7l2ia+z5LIFgioAjX3XACC2CB1L3AI2Dk/b9gOJ/rnt5uHcahn1BX4+ce4cQ4MAGAACAIAGAAAwAAQBAAwAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 6-[2-(5-chloro-4-hydroxy-2-methoxy-anilino)-2-oxo-ethyl]sulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[2-(5-chloro-4-hydroxy-2-methoxyanilino)-2-oxoethyl]thio]-3-pyridinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 6-[2-(5-chloro-4-hydroxy-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 6-[2-(5-chloro-4-hydroxy-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 6-[2-[(5-chloranyl-2-methoxy-4-oxidanyl-phenyl)amino]-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[[2-(5-chloro-4-hydroxy-2-methoxy-anilino)-2-keto-ethyl]thio]nicotinic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17ClN2O5S/c1-3-25-17(23)10-4-5-16(19-8-10)26-9-15(22)20-12-6-11(18)13(21)7-14(12)24-2/h4-8,21H,3,9H2,1-2H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
JPIMQQAZGYYIAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
396.0546705

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17ClN2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CN=C(C=C1)SCC(=O)NC2=CC(=C(C=C2OC)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CN=C(C=C1)SCC(=O)NC2=CC(=C(C=C2OC)O)Cl

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.0546705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  11  8
10  12  8
11  13  8
12  17  8
13  16  8
16  17  8
18  20  8
19  21  8
19  22  8
20  21  8
9  18  8
9  22  8

$$$$