56662649
  -OEChem-05062401092D

 53 56  0     0  0  0  0  0  0999 V2000
    8.5622    0.4946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532   -0.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744    1.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3811    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3756    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7824    3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933    3.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1946    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001    3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7769    3.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.4366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.5693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.5693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.5693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.5693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -3.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -3.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4608   -0.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3578    1.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7401    1.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767    2.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4468    4.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356    4.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8417    2.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935    3.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 16  2  0  0  0  0
  5 19  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  2  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 46  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56662649

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAAB8AAAHgQQAAAADAjl3ga/0ZPIFAikAzRnZACC8KlxGjkJ2LQ4dJiKYOLg2ZGXIAhokALYyCcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-(2-morpholinoethylamino)-4-pyridyl]-N-(m-tolyl)thiazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-methylphenyl)-4-[3-[2-(4-morpholinyl)ethylamino]-4-pyridinyl]-2-thiazolamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-methylphenyl)-4-[3-(2-morpholin-4-ylethylamino)pyridin-4-yl]-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-methylphenyl)-4-[3-(2-morpholin-4-ylethylamino)pyridin-4-yl]-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-methylphenyl)-4-[3-(2-morpholin-4-ylethylamino)pyridin-4-yl]-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-morpholinoethyl-[4-[2-(m-toluidino)thiazol-4-yl]-3-pyridyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N5OS/c1-16-3-2-4-17(13-16)24-21-25-20(15-28-21)18-5-6-22-14-19(18)23-7-8-26-9-11-27-12-10-26/h2-6,13-15,23H,7-12H2,1H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
JICDQRTVJLDBNX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
395.17798161

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)NC2=NC(=CS2)C3=C(C=NC=C3)NCCN4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)NC2=NC(=CS2)C3=C(C=NC=C3)NCCN4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
90.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.17798161

> <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  20  8
1  21  8
14  15  8
14  16  8
15  18  8
17  20  8
18  19  8
22  23  8
22  25  8
23  24  8
24  26  8
25  27  8
26  27  8
5  16  8
5  19  8
6  17  8
6  21  8

$$$$