58242810
  -OEChem-04192410002D

 45 48  0     0  0  0  0  0  0999 V2000
    5.9641    1.2446    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    0.2935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    2.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    3.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    3.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5965    4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788    4.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -5.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -5.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.7116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628    0.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597    1.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    2.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    3.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487    5.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376    5.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    3.4732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    4.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    4.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  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  2  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58242810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAAB8AAAHgQQAAAADAjl3ga/8ZPIFAikAzZnZACC8KlxCjkJ2DQ4ZJiKIOLgmZGHIAhokALYyCcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-morpholino-4-pyridyl)-N-(m-tolyl)thiazol-2-amine

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-methylphenyl)-4-(2-morpholin-4-ylpyridin-4-yl)-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-methylphenyl)-4-(2-morpholin-4-ylpyridin-4-yl)-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-methylphenyl)-4-(2-morpholin-4-ylpyridin-4-yl)-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(2-morpholino-4-pyridyl)thiazol-2-yl]-(m-tolyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N4OS/c1-14-3-2-4-16(11-14)21-19-22-17(13-25-19)15-5-6-20-18(12-15)23-7-9-24-10-8-23/h2-6,11-13H,7-10H2,1H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
OAJWIUGSIZQFQH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
352.13578245

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
352.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)NC2=NC(=CS2)C3=CC(=NC=C3)N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)NC2=NC(=CS2)C3=CC(=NC=C3)N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
78.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.13578245

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  17  8
1  18  8
11  12  8
12  13  8
13  15  8
14  17  8
15  16  8
19  20  8
19  22  8
20  21  8
21  23  8
22  24  8
23  24  8
4  11  8
4  16  8
5  14  8
5  18  8

$$$$