3062316
  -OEChem-08092309012D

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    5.4791   -4.5609    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.0963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    6.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    4.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.9915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -4.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3090   -3.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -5.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0724   -5.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -7.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766   -6.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -7.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    3.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    4.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    4.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    3.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    2.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    3.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    3.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    2.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    6.0741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    5.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    5.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    6.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    1.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    7.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -0.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -1.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -0.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    0.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -3.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2768   -6.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178   -7.6986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
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  7 17  2  0  0  0  0
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  9 20  1  0  0  0  0
  9 23  1  0  0  0  0
  9 48  1  0  0  0  0
 10 23  2  0  0  0  0
 10 26  1  0  0  0  0
 11 25  1  0  0  0  0
 11 28  1  0  0  0  0
 11 53  1  0  0  0  0
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 13 37  1  0  0  0  0
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 31 56  1  0  0  0  0
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 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3062316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAAB8AAAHgYQCAAADArh2yY/8ZfIEgisAjd3dACC8Kl1D7lJ2C04ZtiKeCrB29HUJIholALYyOcQgAAOAAAAIAACABAAAABAAAQAIAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-5-thiazolecarboxamide

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZBNZXTGUTAYRHI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
487.1557220

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26ClN7O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
488.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.1557220

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10  23  8
10  26  8
17  19  8
19  20  8
2  23  8
2  24  8
24  26  8
25  27  8
25  29  8
27  30  8
29  32  8
30  33  8
32  33  8
7  17  8
7  21  8
8  20  8
8  21  8

$$$$
