45868702
  -OEChem-04182401142D

 45 47  0     0  0  0  0  0  0999 V2000
    6.3301    2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 O   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   -3.5000    0.0000 O   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
    5.4641    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    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
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    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
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    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
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45868702

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQQAAAADAjB2gY+yZLIFAioAjX3XACC0CB1CjAI2Dk4bNgIJvrg9ZmEMYhk1AHo6ceY2WOeCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-methyl-4-[(2-phenylsulfanylpyridine-3-carbonyl)amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-4-[[oxo-[2-(phenylthio)-3-pyridinyl]methyl]amino]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-methyl-4-[(2-phenylsulfanylpyridine-3-carbonyl)amino]benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 3-methyl-4-[(2-phenylsulfanylpyridine-3-carbonyl)amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-methyl-4-[(2-phenylsulfanylpyridin-3-yl)carbonylamino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-4-[[2-(phenylthio)nicotinoyl]amino]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18N2O3S/c1-14-13-15(21(25)26-2)10-11-18(14)23-19(24)17-9-6-12-22-20(17)27-16-7-4-3-5-8-16/h3-13H,1-2H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
HYWXKPVDFRLIES-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
378.10381361

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
378.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)C(=O)OC)NC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)C(=O)OC)NC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
93.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.10381361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  12  8
11  12  8
14  16  8
14  17  8
17  20  8
19  22  8
19  23  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
6  16  8
6  21  8
7  11  8
7  8  8
8  9  8
9  10  8

$$$$