41300548
  -OEChem-05062413152D

 40 41  0     0  0  0  0  0  0999 V2000
    5.4641    2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 25  1  0  0  0  0
  6 25  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
41300548

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgQQAAAADAjl2ga+yZLIFAioAjX3XACC0CB1CjAI2DE4bNgIJvrgtZmGMYhm1AHo6ceY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(4-ethoxycarbonylanilino)-2-oxo-ethyl]sulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(4-ethoxycarbonylanilino)-2-oxoethyl]thio]-3-pyridinecarboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[(4-ethoxycarbonylphenyl)amino]-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(4-carbethoxyanilino)-2-keto-ethyl]thio]nicotinate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O5S/c1-2-24-17(23)11-5-7-12(8-6-11)19-14(20)10-25-15-13(16(21)22)4-3-9-18-15/h3-9H,2,10H2,1H3,(H,19,20)(H,21,22)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
SZVIIIPDEBSBNJ-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
359.07016776

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15N2O5S-

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=C(C=CC=N2)C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=C(C=CC=N2)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.07016776

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  13  8
10  14  8
11  13  8
12  14  8
18  19  8
19  21  8
21  22  8
22  23  8
8  18  8
8  23  8
9  11  8
9  12  8

$$$$