68633474
  -OEChem-05102406022D

 42 44  0     0  0  0  0  0  0999 V2000
    6.0010   -1.6920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806   -1.7853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9716   -3.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -2.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497   -3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565   -4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    2.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    2.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    2.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    2.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    3.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    4.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    4.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    3.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5091   -3.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0609   -2.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794   -1.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901   -4.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6087   -4.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -4.0558    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 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68633474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
356

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoABgAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAAAB4AAAHgQQAAAACAjl1gaz8ZNIFAikASZiZACC8alhCjgAmDQ4ZJiKIGLg0dGHJAhgkALYyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(4,5-dimethylthiazol-2-yl)sulfanylmethyl]-4-morpholino-pyridin-2-amine

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N4OS2/c1-10-11(2)22-15(17-10)21-9-12-7-13(8-14(16)18-12)19-3-5-20-6-4-19/h7-8H,3-6,9H2,1-2H3,(H2,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
TYJFQMVUDYDNGP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
336.10785362

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N4OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
336.5

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

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

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.10785362

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
12  13  8
12  14  8
13  15  8
14  16  8
19  20  8
2  18  8
2  19  8
5  15  8
5  16  8
7  18  8
7  20  8

$$$$