69608267
  -OEChem-05072406102D

 56 59  0     0  0  0  0  0  0999 V2000
    4.5981   -2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    7.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    6.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 34  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 38  1  0  0  0  0
  6 13  2  0  0  0  0
  6 33  1  0  0  0  0
  7 25  1  0  0  0  0
  7 33  2  0  0  0  0
  8 30  1  0  0  0  0
  8 31  2  0  0  0  0
  9 31  1  0  0  0  0
  9 34  1  0  0  0  0
  9 53  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 24  2  3  0  0  0
 20 42  1  0  0  0  0
 21 26  1  0  0  0  0
 21 43  1  0  0  0  0
 22 27  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 30  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 29  2  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 32  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 34 35  1  0  0  0  0
 35 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69608267

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
701

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHwIQAAAADA7hmi4/9pbIFACoAjd3dACCiCkxJ+AJ2CA+b5iMLuPF+9uGPCjs1RPI6CewwCAOAEAAAAIACAAAgAAABAAQAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]pyridin-2-yl]acetamide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21ClFN5O2/c1-17(34)32-25-10-6-18(13-30-25)5-7-20-14-29-16-31-26(20)33-22-8-9-24(23(27)12-22)35-15-19-3-2-4-21(28)11-19/h2-14,16H,15H2,1H3,(H,29,31,33)(H,30,32,34)

> <PUBCHEM_IUPAC_INCHIKEY>
GELMAFGGEPVDKJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
489.1367808

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21ClFN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
489.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=NC=C(C=C1)C=CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=NC=C(C=C1)C=CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
489.1367808

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
11  17  8
11  18  8
13  19  8
14  21  8
14  22  8
15  17  8
16  18  8
19  25  8
20  24  1
21  26  8
22  27  8
23  28  8
23  30  8
26  29  8
27  29  8
28  32  8
31  32  8
6  13  8
6  33  8
7  25  8
7  33  8
8  30  8
8  31  8

$$$$