46377925
  -OEChem-05052414412D

 56 58  0     0  0  0  0  0  0999 V2000
    4.5981    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    7.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    6.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    4.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    7.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    7.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    6.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    7.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -7.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -6.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -7.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 20  2  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 27  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 47  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46377925

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgQQAAAADAjl2ga+yZPIFAioAjX3XACC0CB1CjAI2Dk4bNgIJvrg9ZmGMYhk1AHo6ceY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[[6-[2-(1-piperidyl)ethylsulfanyl]pyridine-3-carbonyl]amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[oxo-[6-[2-(1-piperidinyl)ethylthio]-3-pyridinyl]methyl]amino]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[[6-(2-piperidin-1-ylethylsulfanyl)pyridine-3-carbonyl]amino]benzoate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[[6-(2-piperidin-1-ylethylsulfanyl)pyridine-3-carbonyl]amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[[6-(2-piperidin-1-ylethylsulfanyl)pyridin-3-yl]carbonylamino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[6-(2-piperidinoethylthio)nicotinoyl]amino]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O3S/c1-2-28-22(27)17-6-9-19(10-7-17)24-21(26)18-8-11-20(23-16-18)29-15-14-25-12-4-3-5-13-25/h6-11,16H,2-5,12-15H2,1H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
JPUFXGJUUWNSTK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
413.17731291

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
413.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CN=C(C=C2)SCCN3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CN=C(C=C2)SCCN3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
96.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.17731291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
15  16  8
16  17  8
17  18  8
18  19  8
21  22  8
21  23  8
22  25  8
23  26  8
24  25  8
24  26  8
6  15  8
6  19  8

$$$$