58706448
  -OEChem-04262401012D

 52 55  0     0  0  0  0  0  0999 V2000
    7.4160    1.1407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    0.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469   -0.4685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0616    0.7340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7937    0.7340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6597    2.2340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3296    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2251   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1956    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1956    2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9277    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9277    2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0616    2.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6597    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5258    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3918    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3918    2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2578    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5258    2.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -0.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -0.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197   -2.3710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030   -1.5783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    0.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    0.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -1.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -2.0626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304   -3.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -3.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937   -0.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219   -0.5787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    1.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6858   -0.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6587    2.5440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4646    2.5440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0616    3.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7937    0.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5258    0.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9287    2.5440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9478    0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7947    0.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5678    1.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5258    3.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 41  1  0  0  0  0
  5 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6 18  2  0  0  0  0
  6 20  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  7 46  1  0  0  0  0
  8 23  2  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58706448

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAAAB+AAAHgQQAAAADAjh3gY/sZPIFAikAzZnZACC8KlxCjlJ2Kw4ZJiKYOLg2ZGXIAhokALYyCcQgAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[6-[(4-methyl-2-pyridyl)amino]-2-pyridyl]-N-(2-morpholinoethyl)thiazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-N-[2-(4-morpholinyl)ethyl]-2-thiazolamine

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N6OS/c1-15-5-6-21-19(13-15)25-18-4-2-3-16(24-18)17-14-23-20(28-17)22-7-8-26-9-11-27-12-10-26/h2-6,13-14H,7-12H2,1H3,(H,22,23)(H,21,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
PGIOJDATEVMCCV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
396.17323058

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N6OS

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC=C1)NC2=CC=CC(=N2)C3=CN=C(S3)NCCN4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NC=C1)NC2=CC=CC(=N2)C3=CN=C(S3)NCCN4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.17323058

> <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  15  8
1  16  8
16  17  8
18  19  8
19  22  8
20  21  8
21  22  8
23  24  8
24  25  8
25  26  8
26  28  8
5  15  8
5  17  8
6  18  8
6  20  8
8  23  8
8  28  8

$$$$