49839583
  -OEChem-04262418452D

 74 79  0     0  0  0  0  0  0999 V2000
    9.8744    3.8292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.2320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580    6.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580    4.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    5.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8241    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
49839583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7scBAAAAAAAAAAAAAGAAAAWAAAAA8eIEAAAAAAFgB/AAAHwQQAAAADQjB3hwz0bPIEAisAyVydACD8K1lGjkJmDU4dNiIYPLgnZGUIQholQLIyacYicCeiAACQAAQAAAQAASAACAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[[cyclopropyl(oxo)methyl]amino]-5-thiazolo[5,4-b]pyridinyl]-N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H30F4N6O2S/c1-2-40-11-13-41(14-12-40)17-20-5-7-21(16-23(20)31(33,34)35)36-28(43)19-6-8-24(32)22(15-19)25-9-10-26-29(37-25)44-30(38-26)39-27(42)18-3-4-18/h5-10,15-16,18H,2-4,11-14,17H2,1H3,(H,36,43)(H,38,39,42)

> <PUBCHEM_IUPAC_INCHIKEY>
HDXSSHQDDFZNCC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
626.20870804

> <PUBCHEM_MOLECULAR_FORMULA>
C31H30F4N6O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
626.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)F)C4=NC5=C(C=C4)N=C(S5)NC(=O)C6CC6)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)F)C4=NC5=C(C=C4)N=C(S5)NC(=O)C6CC6)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
626.20870804

> <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  26  8
1  34  8
11  26  8
11  33  8
13  34  8
13  36  8
24  27  8
24  28  8
27  29  8
28  30  8
29  31  8
30  31  8
33  34  8
33  35  8
35  38  8
36  38  8
39  41  8
39  42  8
40  41  8
40  43  8
42  44  8
43  44  8

$$$$