60210741
  -OEChem-04262415402D

 61 64  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
   11.0461    1.2229    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
    8.1667    2.8991    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
    8.0622   -0.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2272    2.9454    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
    8.0622    1.9045    0.0000 C   0  0  3  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   -1.0955    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
    9.6448    2.2409    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
    6.4725    3.2592    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
    6.8883    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
   10.6394    2.1364    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
    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
   11.8438    2.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9750    3.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  1  0  0  0  0
  3 50  1  0  0  0  0
  4 31  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 17  2  0  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 48  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 31  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 28  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 31  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 32  2  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
 29 33  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60210741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
708

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAAQAAAAA8WIAAAAAAAAABwAAAHgYQCAAADArh2yaz8JfIEgioAid2dACCgClhB7AJmKA4ZtiKeCLB29HUJAhokALYyOcQgAAOAAAAIAACABAAAABAAAQAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]-2H-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-2H-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2<I>H</I>-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2H-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-chloranyl-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]-2H-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazino]-2-methyl-pyrimidin-4-yl]amino]-4-thiazoline-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28ClN7O2S/c1-14-4-3-5-16(23)20(14)30-13-17(21(24)32)33-22(30)27-18-12-19(26-15(2)25-18)29-8-6-28(7-9-29)10-11-31/h3-5,12-13,22,31H,6-11H2,1-2H3,(H2,24,32)(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
XFLIWYDVJDDJCU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
489.1713720

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28ClN7O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
490.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)Cl)N2C=C(SC2NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)Cl)N2C=C(SC2NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
489.1713720

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10  21  8
10  22  8
17  19  8
19  21  8
23  26  8
23  27  8
26  29  8
27  32  8
29  33  8
32  33  8
8  17  8
8  22  8
20  9  3

$$$$