46488876
  -OEChem-04232406252D

 42 43  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    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    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
    6.3301   -3.0000    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
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   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
    2.0000    0.5000    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
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 19  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46488876

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgQQAAAADAzl2ga+x5LIFAioAjV3VACC2CB1KjAI2DE+bNgMJvrk9ZuGOajk1BHo6ce4QQAMAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-ethoxyphenyl)-2-isopropylsulfanyl-pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-ethoxyphenyl)-2-(propan-2-ylthio)-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-ethoxyphenyl)-2-propan-2-ylsulfanylpyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-ethoxyphenyl)-2-propan-2-ylsulfanylpyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-ethoxyphenyl)-2-propan-2-ylsulfanyl-pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(isopropylthio)-N-p-phenetyl-nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O2S/c1-4-21-14-9-7-13(8-10-14)19-16(20)15-6-5-11-18-17(15)22-12(2)3/h5-12H,4H2,1-3H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
CFASKVMWXHFDIC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
316.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
316.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)SC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)SC(C)C

> <PUBCHEM_CACTVS_TPSA>
76.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.12454906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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
13  19  8
14  17  8
15  18  8
16  17  8
16  18  8
19  20  8
5  20  8
5  8  8
7  13  8
7  8  8

$$$$