69233076
  -OEChem-04192403232D

 48 49  0     0  0  0  0  0  0999 V2000
    5.6681    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6681    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0504    7.1756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    7.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    8.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    6.7688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6728    6.7688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048    6.7688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2414    5.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    7.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    8.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    8.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    6.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    8.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    7.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    7.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388    7.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2708    7.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048    8.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2708    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1369    6.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7195    6.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2195    5.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    6.6862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    7.3765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    9.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    9.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    9.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    9.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    6.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    6.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    8.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    9.3888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    6.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    8.5788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6728    6.1488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    8.5788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048    9.3888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078    8.5788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3361    6.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4717    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6681    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6681    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  2  0  0  0  0
  9 25  2  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69233076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABGAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAAAB+AAAHgQQAAAADAjl3ga9sZPIFAikAzZnZACC8KlxCjhJ2Cw4ZJiKYOLg2ZGXIAhokAL4yCcQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-(morpholinomethyl)-2-pyridyl]-6-thiazol-2-yl-pyridin-2-amine;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-(4-morpholinylmethyl)-2-pyridinyl]-6-(2-thiazolyl)-2-pyridinamine;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[5-(morpholin-4-ylmethyl)pyridin-2-yl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
N-[5-(morpholin-4-ylmethyl)pyridin-2-yl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-(morpholin-4-ylmethyl)pyridin-2-yl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(morpholinomethyl)-2-pyridyl]-(6-thiazol-2-yl-2-pyridyl)amine;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N5OS.2ClH/c1-2-15(18-19-6-11-25-18)21-17(3-1)22-16-5-4-14(12-20-16)13-23-7-9-24-10-8-23;;/h1-6,11-12H,7-10,13H2,(H,20,21,22);2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
HZIYCYNKWYRPED-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
425.0843869

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21Cl2N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
426.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1CC2=CN=C(C=C2)NC3=CC=CC(=N3)C4=NC=CS4.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1CC2=CN=C(C=C2)NC3=CC=CC(=N3)C4=NC=CS4.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
91.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.0843869

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  18  8
18  19  8
20  21  8
21  23  8
22  24  8
23  24  8
26  27  8
3  25  8
3  26  8
6  17  8
6  19  8
8  20  8
8  22  8
9  25  8
9  27  8

$$$$