49839464
  -OEChem-05142408582D

 64 69  0     0  0  0  0  0  0999 V2000
    9.8744    3.6372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0580    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6920    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.4241    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580    6.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580    4.4420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    5.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -4.3944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580    5.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8241    4.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8241    5.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9580    5.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580    4.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468   -5.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535   -6.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7976    5.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6120    4.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4346    4.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4346    5.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6120    6.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7680    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -3.4504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -4.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079   -5.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066   -3.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871   -6.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   -6.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199   -5.9218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6 37  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 47  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 24  2  0  0  0  0
 10 21  1  0  0  0  0
 10 32  1  0  0  0  0
 10 35  1  0  0  0  0
 11 25  1  0  0  0  0
 11 37  1  0  0  0  0
 11 56  1  0  0  0  0
 12 35  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 27  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  2  0  0  0  0
 22 50  1  0  0  0  0
 23 28  1  0  0  0  0
 23 31  1  0  0  0  0
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 25 28  2  0  0  0  0
 25 30  1  0  0  0  0
 26 53  1  0  0  0  0
 27 30  2  0  0  0  0
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 28 52  1  0  0  0  0
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 32 55  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 33 39  2  0  0  0  0
 34 57  1  0  0  0  0
 35 58  1  0  0  0  0
 36 41  1  0  0  0  0
 38 40  2  0  0  0  0
 38 59  1  0  0  0  0
 39 40  1  0  0  0  0
 39 60  1  0  0  0  0
 40 61  1  0  0  0  0
 41 62  1  0  0  0  0
 41 63  1  0  0  0  0
 41 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49839464

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
954

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBAAAAAAAAAAAAAGAAAAWLAAAA8YIAAAAAAAFgB/gAAHwQQAAAADQjB3hQ/0bfMEAisAzV3dACD8K11GrkJ2DU4dNiIaPLgnZGUIQholQLIyacYicCeiAACQAAQAAAQAASAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H23F3N6O2S/c1-16-13-38(15-33-16)14-20-7-8-21(12-22(20)29(30,31)32)34-26(40)19-4-2-3-18(11-19)23-9-10-24-27(35-23)41-28(36-24)37-25(39)17-5-6-17/h2-4,7-13,15,17H,5-6,14H2,1H3,(H,34,40)(H,36,37,39)

> <PUBCHEM_IUPAC_INCHIKEY>
NFLQAQZDIVHRBK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
576.15552966

> <PUBCHEM_MOLECULAR_FORMULA>
C29H23F3N6O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
576.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C=N1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C4=NC5=C(C=C4)N=C(S5)NC(=O)C6CC6)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C=N1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C4=NC5=C(C=C4)N=C(S5)NC(=O)C6CC6)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
576.15552966

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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  17  8
1  19  8
10  32  8
10  35  8
12  35  8
12  36  8
18  19  8
18  22  8
20  23  8
20  27  8
22  26  8
23  28  8
24  26  8
25  28  8
25  30  8
27  30  8
29  34  8
29  38  8
32  36  8
33  34  8
33  39  8
38  40  8
39  40  8
8  17  8
8  18  8
9  19  8
9  24  8

$$$$