58416130
  -OEChem-05132411142D

 42 45  0     0  0  0  0  0  0999 V2000
    4.7861   -0.0230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0868   -0.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    0.9715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    0.9715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    0.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.8670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208    1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0868    0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6193    1.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8223    1.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442    0.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1427   -0.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6974    0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2989    1.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8223   -1.0034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6193   -1.0034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257    2.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    3.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198    2.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    2.4853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    2.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628    2.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -0.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -1.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -3.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6 22  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  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 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 12  2  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58416130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAAAB+AAAHgQAAAAADAjh3gY/sZMIFAikAzZnZACC8KlxCjgJ2DQ4ZJiKIOLg2ZGHIAhogAL4yCcQgIAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[6-[4-methyl-2-(3-pyridyl)thiazol-5-yl]-2-pyridyl]morpholine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[6-[4-methyl-2-(3-pyridinyl)-5-thiazolyl]-2-pyridinyl]morpholine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridin-2-yl]morpholine

> <PUBCHEM_IUPAC_NAME>
4-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridin-2-yl]morpholine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridin-2-yl]morpholine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[6-[4-methyl-2-(3-pyridyl)thiazol-5-yl]-2-pyridyl]morpholine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N4OS/c1-13-17(24-18(20-13)14-4-3-7-19-12-14)15-5-2-6-16(21-15)22-8-10-23-11-9-22/h2-7,12H,8-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LHIIIHCMXMUYCY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
338.12013238

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)C2=CN=CC=C2)C3=NC(=CC=C3)N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)C2=CN=CC=C2)C3=NC(=CC=C3)N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
79.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.12013238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  14  8
1  18  8
11  12  8
12  15  8
13  16  8
14  17  8
15  16  8
20  21  8
20  22  8
21  23  8
23  24  8
4  11  8
4  13  8
5  17  8
5  18  8
6  22  8
6  24  8

$$$$