69608222
  -OEChem-05102422582D

 57 60  0     0  0  0  0  0  0999 V2000
    5.4641   -1.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 34  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 36  1  0  0  0  0
  6 11  2  0  0  0  0
  6 33  1  0  0  0  0
  7 22  1  0  0  0  0
  7 34  1  0  0  0  0
  7 52  1  0  0  0  0
  8 29  1  0  0  0  0
  8 33  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 12 29  2  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
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 15 40  1  0  0  0  0
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 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  3  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 44  1  0  0  0  0
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 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
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 35 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69608222

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
698

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAAB1AAAHwIQAAAADA7hmi4/9pbIFACoAjd3dACCiCkxJ+AJ2CAub5iMLuPF+9uGPCjs1BPI6CewwCAOAEAAQAIACAAAgACABAAQAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H22ClFN4O2/c1-18(34)32-23-7-3-4-19(13-23)8-9-21-15-30-17-31-27(21)33-24-10-11-26(25(28)14-24)35-16-20-5-2-6-22(29)12-20/h2-15,17H,16H2,1H3,(H,32,34)(H,30,31,33)

> <PUBCHEM_IUPAC_INCHIKEY>
HSTLEMCDAQQKGL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
488.1415318

> <PUBCHEM_MOLECULAR_FORMULA>
C27H22ClFN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
488.9

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

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

> <PUBCHEM_CACTVS_TPSA>
76.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.1415318

> <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  18  8
10  19  8
11  12  8
12  29  8
14  18  8
15  19  8
16  23  8
16  24  8
17  25  8
17  26  8
20  21  1
22  23  8
22  27  8
24  28  8
25  30  8
26  31  8
27  28  8
30  32  8
31  32  8
6  11  8
6  33  8
8  29  8
8  33  8
9  14  8
9  15  8

$$$$