52705646
  -OEChem-05032420032D

 43 45  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
    2.0000   -2.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    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
    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
    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
    2.8660   -0.5000    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
    2.8660   -1.5000    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
    7.1962    3.0000    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    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
    4.5981   -4.5000    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
    3.1951    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1900    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
    5.1350   -1.8100    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
    5.2087   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.9174    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
    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
    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
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52705646

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHwQQAAAADAzh2g4+x5LIFAioAjV3VACC2CB1KjAI2Dk+bNgMJvrk9ZuGOajk1BHo6ce4QQAMAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-ethoxy-3-fluoro-phenyl)-2-phenylsulfanyl-pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-ethoxy-3-fluorophenyl)-2-(phenylthio)-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-ethoxy-3-fluorophenyl)-2-phenylsulfanylpyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-ethoxy-3-fluorophenyl)-2-phenylsulfanylpyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-ethoxy-3-fluoranyl-phenyl)-2-phenylsulfanyl-pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-ethoxy-3-fluoro-phenyl)-2-(phenylthio)nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17FN2O2S/c1-2-25-18-11-10-14(13-17(18)21)23-19(24)16-9-6-12-22-20(16)26-15-7-4-3-5-8-15/h3-13H,2H2,1H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
QPTKZLLOAFGDSZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
368.09947712

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17FN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
368.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C(C=C1)NC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C(C=C1)NC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3)F

> <PUBCHEM_CACTVS_TPSA>
76.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.09947712

> <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  13  8
11  14  8
16  19  8
17  21  8
17  22  8
19  20  8
21  24  8
22  25  8
24  26  8
25  26  8
6  15  8
6  20  8
7  10  8
7  11  8
8  15  8
8  16  8
9  13  8
9  14  8

$$$$