68831262
  -OEChem-04262418172D

 58 61  0     0  0  0  0  0  0999 V2000
    5.1350   -3.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -7.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    7.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    7.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    6.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    5.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    5.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    5.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    5.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -4.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 21  2  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  5 50  1  0  0  0  0
  6 21  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  7 26  2  0  0  0  0
  7 36  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  2  0  0  0  0
 13 42  1  0  0  0  0
 14 19  2  0  0  0  0
 14 30  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 22 24  1  0  0  0  0
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 23 25  2  0  0  0  0
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 25 49  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  0  0  0  0
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 28 32  2  0  0  0  0
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 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 30 34  3  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 35 57  1  0  0  0  0
 36 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68831262

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
773

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAAB1AAAHwIQAAAADA7hmi499pbIFADoEjd3dAiCiCkxJ+AJ2CEub5iMLvPF+9uGPCjs0BPI6Ce4yOCOAEACAAIACAAAgAQABAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-pyrimidinyl]ethynyl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]propanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-[2-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]pyrimidin-5-yl]ethynyl]phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H22ClFN4O2/c29-25-15-24(10-11-26(25)36-17-21-5-2-6-23(30)14-21)34-28-22(16-32-18-33-28)9-7-19-3-1-4-20(13-19)8-12-27(31)35/h1-6,10-11,13-16,18H,8,12,17H2,(H2,31,35)(H,32,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
VZZGGIVPRQDQFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
500.1415318

> <PUBCHEM_MOLECULAR_FORMULA>
C28H22ClFN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
500.9

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

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

> <PUBCHEM_CACTVS_TPSA>
90.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.1415318

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  12  8
10  13  8
12  14  8
13  16  8
14  19  8
15  22  8
15  23  8
16  19  8
17  24  8
17  25  8
20  27  8
20  28  8
22  24  8
23  25  8
26  29  8
27  31  8
28  32  8
29  35  8
31  33  8
32  33  8
7  26  8
7  36  8
8  35  8
8  36  8

$$$$