60459299
  -OEChem-05122421092D

 47 48  0     0  0  0  0  0  0999 V2000
    6.3301    2.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2500    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
    2.0000   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    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    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.7500    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
    5.4641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -6.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  2  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6 20  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60459299

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgQQAAAADAjl2ga+yZLIFAioAjX3XACC0CB1CjAI2Dk4bNgIJvLgtZmGMQhk1AHo6YeY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butyl 4-[[2-[(5-methyl-2-pyridyl)sulfanyl]acetyl]amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[2-[(5-methyl-2-pyridinyl)thio]-1-oxoethyl]amino]benzoic acid butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
butyl 4-[[2-(5-methylpyridin-2-yl)sulfanylacetyl]amino]benzoate

> <PUBCHEM_IUPAC_NAME>
butyl 4-[[2-(5-methylpyridin-2-yl)sulfanylacetyl]amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butyl 4-[2-(5-methylpyridin-2-yl)sulfanylethanoylamino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[2-[(5-methyl-2-pyridyl)thio]acetyl]amino]benzoic acid butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2O3S/c1-3-4-11-24-19(23)15-6-8-16(9-7-15)21-17(22)13-25-18-10-5-14(2)12-20-18/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
XQWQYOPAZPKWJQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
358.13511374

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
358.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC=C(C=C2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC=C(C=C2)C

> <PUBCHEM_CACTVS_TPSA>
93.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.13511374

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
11  14  8
11  15  8
12  16  8
12  17  8
14  16  8
15  17  8
20  22  8
21  23  8
21  24  8
22  23  8
6  20  8
6  24  8

$$$$