49839934
  -OEChem-05122419582D

 74 79  0     0  0  0  0  0  0999 V2000
    9.8744    3.3962    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.6651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    5.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580    4.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580    5.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -5.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9580    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9580    6.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580    6.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 19  1  0  0  0  0
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 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
49839934

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
938

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB/oYBAAAAAAAAAAAAAAAAAAWAAAAA8eLECAAAAAFgB/gAAHwQQAAAADAjB3hQ/8bPIEAisAzd3dACD8K11GjkJ2DU4dNiIYPLgnZGUIQholALIyacYicCeiAACQAAQAAAQAASAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-pyridylamino)thiazolo[5,4-b]pyridin-5-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-pyridinylamino)-5-thiazolo[5,4-b]pyridinyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(2-pyridylamino)thiazolo[5,4-b]pyridin-5-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H30F3N7OS/c1-2-41-14-16-42(17-15-41)20-23-9-10-24(19-25(23)32(33,34)35)37-29(43)22-7-5-6-21(18-22)26-11-12-27-30(38-26)44-31(39-27)40-28-8-3-4-13-36-28/h3-13,18-19H,2,14-17,20H2,1H3,(H,37,43)(H,36,39,40)

> <PUBCHEM_IUPAC_INCHIKEY>
JLAAAHRHWJQEGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
617.21846427

> <PUBCHEM_MOLECULAR_FORMULA>
C32H30F3N7OS

> <PUBCHEM_MOLECULAR_WEIGHT>
617.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C4=NC5=C(C=C4)N=C(S5)NC6=CC=CC=N6)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C4=NC5=C(C=C4)N=C(S5)NC6=CC=CC=N6)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
617.21846427

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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  36  8
1  39  8
10  37  8
10  39  8
12  40  8
12  43  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
28  29  8
28  31  8
29  30  8
30  33  8
31  34  8
32  35  8
33  34  8
35  38  8
36  37  8
37  38  8
40  41  8
41  42  8
42  44  8
43  44  8
9  32  8
9  36  8

$$$$