69321385
  -OEChem-05122423032D

 58 59  0     1  0  0  0  0  0999 V2000
    8.9282   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  1  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
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
 10  4  1  6  0  0  0
  4 15  1  0  0  0  0
  4 41  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 42  1  0  0  0  0
  6 24  1  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 25  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  2  0  0  0  0
 22 51  1  0  0  0  0
 23 28  2  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69321385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADCzBmgQ+wJLIEACoArV3VACCgCAxEiAI2KG4dJgIYPLAlbGUIAhglgDIyAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-8-oxo-2-[(2-phenylacetyl)amino]-N-(3-pyridyl)decanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-8-oxo-2-[(1-oxo-2-phenylethyl)amino]-N-(3-pyridinyl)decanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-8-oxo-2-[(2-phenylacetyl)amino]-<I>N</I>-pyridin-3-yldecanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-8-oxo-2-[(2-phenylacetyl)amino]-N-pyridin-3-yldecanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-8-oxidanylidene-2-(2-phenylethanoylamino)-N-pyridin-3-yl-decanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-8-keto-2-[(2-phenylacetyl)amino]-N-(3-pyridyl)capramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O3/c1-2-20(27)13-7-4-8-14-21(23(29)25-19-12-9-15-24-17-19)26-22(28)16-18-10-5-3-6-11-18/h3,5-6,9-12,15,17,21H,2,4,7-8,13-14,16H2,1H3,(H,25,29)(H,26,28)/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VROMREOKLWJGDZ-NRFANRHFSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
395.22089180

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)CCCCCC(C(=O)NC1=CN=CC=C1)NC(=O)CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)CCCCC[C@@H](C(=O)NC1=CN=CC=C1)NC(=O)CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
88.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.22089180

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
18  21  8
18  22  8
19  23  8
19  24  8
21  25  8
22  26  8
23  28  8
25  27  8
26  27  8
28  29  8
10  4  6
6  24  8
6  29  8

$$$$