49838988
  -OEChem-05112423432D

 74 79  0     0  0  0  0  0  0999 V2000
    9.8744   -5.4387    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   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
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    8.0622   -5.6340    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
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   11.7680   -4.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
49838988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
978

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBAAAAAAAAAAAAAGAAAAWAAAAA8eIEAAAAAAFgB/AAAHwQQAAAADQjB3hQ/0bPIEAisAzV3dACD8K11GjkJ2DU4dNiIYPLgnZGUIQholQLIyacYiMCOiAACQAAQAAAQAASAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[[cyclopropyl(oxo)methyl]amino]-6-thiazolo[5,4-b]pyridinyl]-N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-<I>N</I>-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-6-yl]-N-[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H31F3N6O2S/c1-2-39-10-12-40(13-11-39)18-22-8-9-24(16-25(22)31(32,33)34)36-28(42)21-5-3-4-20(14-21)23-15-26-29(35-17-23)43-30(37-26)38-27(41)19-6-7-19/h3-5,8-9,14-17,19H,2,6-7,10-13,18H2,1H3,(H,36,42)(H,37,38,41)

> <PUBCHEM_IUPAC_INCHIKEY>
YWKMJRKDBJJMAG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
608.21812991

> <PUBCHEM_MOLECULAR_FORMULA>
C31H31F3N6O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
608.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C4=CC5=C(N=C4)SC(=N5)NC(=O)C6CC6)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C4=CC5=C(N=C4)SC(=N5)NC(=O)C6CC6)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
608.21812991

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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  25  8
1  33  8
10  25  8
10  32  8
12  33  8
12  38  8
23  26  8
23  27  8
26  28  8
27  29  8
28  30  8
29  30  8
32  33  8
32  34  8
34  35  8
35  38  8
37  40  8
37  41  8
39  40  8
39  42  8
41  43  8
42  43  8

$$$$