59374108
  -OEChem-05231319392D

 54 57  0     1  0  0  0  0  0999 V2000
    4.5981    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 C   0  0  2  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
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    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
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    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
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    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
    5.4641   -2.0000    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
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    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
    6.3301   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  2  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
  6 50  1  0  0  0  0
  7 26  1  0  0  0  0
  7 29  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  6  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  6  0  0  0
  9 32  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 37  1  0  0  0  0
 12 40  1  0  0  0  0
 12 42  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59374108

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAAB8AAAHgAQAAAADBzhmgY/9pPIFACoAjd3dACCiCk1IiAJ2CE+bNiOJv7E/ZuPOeju9hPY6ee4UQAMAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-[4-(2-pyridylamino)phenoxy]-3-pyridyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,6S)-2,6-dimethyl-4-morpholinyl]-[2-[4-(2-pyridinylamino)phenoxy]-3-pyridinyl]methanone

> <PUBCHEM_IUPAC_NAME>
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-[4-(pyridin-2-ylamino)phenoxy]pyridin-3-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-[4-(pyridin-2-ylamino)phenoxy]pyridin-3-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,6S)-2,6-dimethylmorpholino]-[2-[4-(2-pyridylamino)phenoxy]-3-pyridyl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N4O3/c1-16-14-27(15-17(2)29-16)23(28)20-6-5-13-25-22(20)30-19-10-8-18(9-11-19)26-21-7-3-4-12-24-21/h3-13,16-17H,14-15H2,1-2H3,(H,24,26)/t16-,17+

> <PUBCHEM_IUPAC_INCHIKEY>
LVMUUQGRXKEDKX-CALCHBBNSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
404.184841

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
404.46166

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CC(O1)C)C(=O)C2=C(N=CC=C2)OC3=CC=C(C=C3)NC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CN(C[C@@H](O1)C)C(=O)C2=C(N=CC=C2)OC3=CC=C(C=C3)NC4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
76.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.184841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
17  18  8
18  19  8
20  21  8
20  22  8
21  24  8
22  25  8
23  24  8
23  25  8
26  27  8
27  28  8
28  30  8
29  30  8
5  16  8
5  19  8
7  26  8
7  29  8
8  13  6
9  12  6

$$$$