69551169
  -OEChem-04202402012D

 47 50  0     0  0  0  0  0  0999 V2000
    4.6551    0.8026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    1.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008    4.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    1.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    2.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.7602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -0.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7127    0.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4281    1.5776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5525    1.6234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997    3.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474    4.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    1.4798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    1.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  2  0  0  0  0
  6 23  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 25  2  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  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
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69551169

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAAAB+AAAHgQQAAAADAjh3gY/8ZNIFAikAzZnZACC8KlxGjgJ2DQ4dJiKYOLg2ZGXIAhokAL4yCcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-ethyl-5-(2-morpholino-4-pyridyl)thiazol-2-yl]pyridin-3-amine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-ethyl-5-[2-(4-morpholinyl)-4-pyridinyl]-2-thiazolyl]-3-pyridinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-ethyl-5-(2-morpholin-4-ylpyridin-4-yl)-1,3-thiazol-2-yl]pyridin-3-amine

> <PUBCHEM_IUPAC_NAME>
4-[4-ethyl-5-(2-morpholin-4-ylpyridin-4-yl)-1,3-thiazol-2-yl]pyridin-3-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-ethyl-5-(2-morpholin-4-ylpyridin-4-yl)-1,3-thiazol-2-yl]pyridin-3-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[4-ethyl-5-(2-morpholino-4-pyridyl)thiazol-2-yl]-3-pyridyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N5OS/c1-2-16-18(26-19(23-16)14-4-5-21-12-15(14)20)13-3-6-22-17(11-13)24-7-9-25-10-8-24/h3-6,11-12H,2,7-10,20H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VZTRSYKLMRWGBJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
367.14668148

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
367.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(SC(=N1)C2=C(C=NC=C2)N)C3=CC(=NC=C3)N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(SC(=N1)C2=C(C=NC=C2)N)C3=CC(=NC=C3)N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.14668148

> <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>
1  15  8
1  20  8
12  13  8
13  14  8
14  17  8
15  16  8
17  19  8
21  23  8
21  24  8
23  25  8
24  26  8
4  12  8
4  19  8
5  16  8
5  20  8
7  25  8
7  26  8

$$$$