49838989
  -OEChem-05112407002D

 76 81  0     0  0  0  0  0  0999 V2000
   15.0706    2.8292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -4.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622   -4.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542    5.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542    3.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0706    4.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1542    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0202    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0202    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1542    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6542    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    4.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    4.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    4.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9937    5.0989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8082    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6308    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8082    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1215   -2.7584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2646   -0.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9642    3.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622   -0.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0632    1.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
49838989

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
996

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sYBAAAAAAAAAAAAAGAAAAWAAAAA8eIEAAAAAAFgB/AAAHwQQAAAADQjB3hQz0bPIEAisAyVydACD8K1hGjkJmDU4dJiIYPLgmZGUIAholQLIyCcQgMAOiAAAQAAQAAAQAACAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H32F3N7O2S/c1-2-40-12-14-41(15-13-40)18-21-8-9-23(17-24(21)31(32,33)34)36-29(43)35-22-5-3-4-20(16-22)25-10-11-26-28(37-25)44-30(38-26)39-27(42)19-6-7-19/h3-5,8-11,16-17,19H,2,6-7,12-15,18H2,1H3,(H2,35,36,43)(H,38,39,42)

> <PUBCHEM_IUPAC_INCHIKEY>
JBCJJEHPSVVXAK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
623.22902895

> <PUBCHEM_MOLECULAR_FORMULA>
C31H32F3N7O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
623.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=CC(=C3)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)NC3=CC=CC(=C3)C4=NC5=C(C=C4)N=C(S5)NC(=O)C6CC6)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
623.22902895

> <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
10  26  8
10  33  8
12  34  8
12  36  8
24  27  8
24  28  8
27  29  8
28  30  8
29  32  8
30  32  8
33  34  8
33  35  8
35  37  8
36  37  8
39  41  8
39  42  8
40  41  8
40  43  8
42  44  8
43  44  8

$$$$