67607558
  -OEChem-04252409212D

 57 60  0     1  0  0  0  0  0999 V2000
    6.2646    2.2810    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9757    1.4978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    2.8991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9045    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236    3.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6315    4.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    2.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725    3.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8883    5.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5825    4.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7294    3.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373    4.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.5129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.9878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.2145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    1.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970    3.6734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615    2.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -2.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -1.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    5.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741    4.2657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722    5.0469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3909    5.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397    3.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765    5.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  1  0  0  0  0
  3 47  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  2  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  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 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67607558

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
578

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABEAAAAAAAAAAAAAAAAAQAAAAA8WIAAAAAAAAABwAAAHgYQCAAADArl2yaz8JfIEgigAiZmZACCgClhB6AJmKA4ZpiKeCLB29HUJAhokALYyCcQgAAOAAAAIAACABAAAABAAAQAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[6-[[3-(2-chloro-6-methyl-phenyl)-2H-thiazol-2-yl]amino]-2-methyl-pyrimidin-4-yl]piperazin-1-yl]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[6-[[3-(2-chloro-6-methylphenyl)-2H-thiazol-2-yl]amino]-2-methyl-4-pyrimidinyl]-1-piperazinyl]ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[6-[[3-(2-chloro-6-methylphenyl)-2<I>H</I>-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol

> <PUBCHEM_IUPAC_NAME>
2-[4-[6-[[3-(2-chloro-6-methylphenyl)-2H-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[6-[[3-(2-chloranyl-6-methyl-phenyl)-2H-1,3-thiazol-2-yl]amino]-2-methyl-pyrimidin-4-yl]piperazin-1-yl]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[6-[[3-(2-chloro-6-methyl-phenyl)-4-thiazolin-2-yl]amino]-2-methyl-pyrimidin-4-yl]piperazino]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27ClN6OS/c1-15-4-3-5-17(22)20(15)28-11-13-30-21(28)25-18-14-19(24-16(2)23-18)27-8-6-26(7-9-27)10-12-29/h3-5,11,13-14,21,29H,6-10,12H2,1-2H3,(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ZAIQNCBSJCWTDR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
446.1655584

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27ClN6OS

> <PUBCHEM_MOLECULAR_WEIGHT>
447.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)Cl)N2C=CSC2NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)Cl)N2C=CSC2NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.1655584

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15  17  8
17  18  8
21  23  8
21  26  8
23  27  8
26  29  8
27  30  8
29  30  8
6  15  8
6  20  8
19  7  3
9  18  8
9  20  8

$$$$