68830783
  -OEChem-05042413062D

 54 57  0     0  0  0  0  0  0999 V2000
    4.5981   -2.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -7.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    7.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -7.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -4.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -5.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -8.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    5.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    6.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 33  2  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 41  1  0  0  0  0
  6 20  2  0  0  0  0
  6 34  1  0  0  0  0
  7 24  2  0  0  0  0
  7 28  1  0  0  0  0
  8 31  1  0  0  0  0
  8 34  2  0  0  0  0
  9 33  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 31  2  0  0  0  0
 23 32  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 33  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 35  3  0  0  0  0
 34 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68830783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
761

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHwIQAAAADA7hni499pbIFADoEzd3dAiCiCkxJ+AJ2CE+b5iMLvvF/9uGPCjs0BPI6Ce4yKCOAEAAAAIACAAAgAAABAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-pyrimidinyl]ethynyl]-2-pyridinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]pyridin-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]pyridin-2-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[6-[2-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]amino]pyrimidin-5-yl]ethynyl]pyridin-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[6-[2-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]pyrimidin-5-yl]ethynyl]-2-pyridyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H19ClFN5O2/c27-23-12-22(9-10-24(23)35-15-17-3-1-4-19(28)11-17)33-26-18(14-30-16-31-26)7-8-20-5-2-6-21(32-20)13-25(29)34/h1-6,9-12,14,16H,13,15H2,(H2,29,34)(H,30,31,33)

> <PUBCHEM_IUPAC_INCHIKEY>
OBOANQVUWRDMLG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
487.1211307

> <PUBCHEM_MOLECULAR_FORMULA>
C26H19ClFN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
487.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC=C3C#CC4=CC=CC(=N4)CC(=O)N)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC=C3C#CC4=CC=CC(=N4)CC(=O)N)Cl

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.1211307

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
10  14  8
10  15  8
12  16  8
12  17  8
13  18  8
13  19  8
14  16  8
15  17  8
18  21  8
19  22  8
20  23  8
21  25  8
22  25  8
23  31  8
24  27  8
27  29  8
28  30  8
29  30  8
6  20  8
6  34  8
7  24  8
7  28  8
8  31  8
8  34  8

$$$$