58706894
  -OEChem-05072404172D

 44 47  0     0  0  0  0  0  0999 V2000
    5.6527    0.0080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -0.6307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   -1.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    1.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617   -1.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4944   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    0.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    0.9014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304   -2.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -1.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    0.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    0.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -1.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -1.9536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9225   -1.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    2.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012    1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624   -1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1654    1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1844   -0.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0314   -0.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8044    0.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624    2.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  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 14  1  0  0  0  0
  5 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 38  1  0  0  0  0
  7 20  2  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58706894

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAAAB+AAAHgQQAAAADAjh3gY/sZPIFAikAzZnZACC8KlxCjhJ2Cw4ZJiKIOLg2ZGHIAhokALYyCcQgAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-methyl-2-pyridyl)-6-(2-morpholinothiazol-5-yl)pyridin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-methyl-2-pyridinyl)-6-[2-(4-morpholinyl)-5-thiazolyl]-2-pyridinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-methylpyridin-2-yl)-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine

> <PUBCHEM_IUPAC_NAME>
N-(4-methylpyridin-2-yl)-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-methylpyridin-2-yl)-6-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyridin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-methyl-2-pyridyl)-[6-(2-morpholinothiazol-5-yl)-2-pyridyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N5OS/c1-13-5-6-19-17(11-13)22-16-4-2-3-14(21-16)15-12-20-18(25-15)23-7-9-24-10-8-23/h2-6,11-12H,7-10H2,1H3,(H,19,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
WGAPBAZGNVECOZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
353.13103142

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC=C1)NC2=CC=CC(=N2)C3=CN=C(S3)N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NC=C1)NC2=CC=CC(=N2)C3=CN=C(S3)N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
91.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.13103142

> <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  12  8
1  13  8
13  14  8
15  16  8
16  18  8
17  19  8
18  19  8
20  21  8
21  22  8
22  23  8
23  25  8
4  12  8
4  14  8
5  15  8
5  17  8
7  20  8
7  25  8

$$$$