56666788
  -OEChem-05132400272D

 53 56  0     0  0  0  0  0  0999 V2000
    5.9641    2.7446    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    1.7935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    3.5536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    4.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    4.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    5.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5965    6.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788    5.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.2116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.2116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.7116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -6.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -5.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -6.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628    1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597    3.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    4.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    5.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487    6.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376    6.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    4.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    5.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    6.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 14  2  0  0  0  0
  5 19  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  7 46  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56666788

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAAB8AAAHgQQAAAADAjl3ga/8ZPIFAikAzZnZACC8KlxCjkJ2LQ4ZJiKYOLgmZGXIAhokALYyCcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(2-morpholinoethylamino)-4-pyridyl]-N-(m-tolyl)thiazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-methylphenyl)-4-[2-[2-(4-morpholinyl)ethylamino]-4-pyridinyl]-2-thiazolamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-methylphenyl)-4-[2-(2-morpholin-4-ylethylamino)pyridin-4-yl]-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-methylphenyl)-4-[2-(2-morpholin-4-ylethylamino)pyridin-4-yl]-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-methylphenyl)-4-[2-(2-morpholin-4-ylethylamino)pyridin-4-yl]-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-morpholinoethyl-[4-[2-(m-toluidino)thiazol-4-yl]-2-pyridyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N5OS/c1-16-3-2-4-18(13-16)24-21-25-19(15-28-21)17-5-6-22-20(14-17)23-7-8-26-9-11-27-12-10-26/h2-6,13-15H,7-12H2,1H3,(H,22,23)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
YYXUDXHMKVBKTP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
395.17798161

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)NC2=NC(=CS2)C3=CC(=NC=C3)NCCN4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)NC2=NC(=CS2)C3=CC(=NC=C3)NCCN4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
90.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.17798161

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  20  8
1  21  8
14  15  8
15  16  8
16  18  8
17  21  8
18  19  8
22  23  8
22  25  8
23  24  8
24  26  8
25  27  8
26  27  8
5  14  8
5  19  8
6  17  8
6  20  8

$$$$