44229545
  -OEChem-04182405522D

 46 48  0     0  0  0  0  0  0999 V2000
    7.1962   -1.6920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757   -1.7853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -3.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -2.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448   -3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5516   -4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    4.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7042   -3.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560   -2.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5746   -1.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852   -4.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8038   -4.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1180   -4.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 16  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8 25  3  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 25  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44229545

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
467

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABgAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAAAB4AAAHgQQAAAACAjl1gaz8ZPIFAi0BSZiZACC8alhCjgBmLQ4ZJiKIGLg2dGHJAhokALYyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[6-[(4,5-dimethylthiazol-2-yl)sulfanylmethyl]-4-morpholino-2-pyridyl]amino]acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[6-[[(4,5-dimethyl-2-thiazolyl)thio]methyl]-4-(4-morpholinyl)-2-pyridinyl]amino]acetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-morpholin-4-ylpyridin-2-yl]amino]acetonitrile

> <PUBCHEM_IUPAC_NAME>
2-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-morpholin-4-ylpyridin-2-yl]amino]acetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-morpholin-4-yl-pyridin-2-yl]amino]ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[6-[[(4,5-dimethylthiazol-2-yl)thio]methyl]-4-morpholino-2-pyridyl]amino]acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N5OS2/c1-12-13(2)25-17(20-12)24-11-14-9-15(22-5-7-23-8-6-22)10-16(21-14)19-4-3-18/h9-10H,4-8,11H2,1-2H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
RNDGLTKPDGDXCU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
375.11875266

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21N5OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
375.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC#N)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC#N)C

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.11875266

> <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>
13  14  8
13  15  8
14  16  8
15  17  8
2  20  8
2  21  8
21  22  8
5  16  8
5  17  8
7  20  8
7  22  8

$$$$