53312907
  -OEChem-05082402142D

 56 59  0     0  0  0  0  0  0999 V2000
   11.7803    3.9978    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4143    4.3638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7803    5.7298    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    6.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    1.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0124    4.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463    6.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087    9.7943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    8.7294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.5964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1308    7.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    3.1068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    8.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094    8.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369    9.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1523    7.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    8.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    8.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    6.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    7.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    5.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    8.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7736    5.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379    3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843    4.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4164    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236    0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803    4.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463    5.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    9.9992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   10.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    9.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    6.7864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    9.2510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    5.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4053    7.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    4.9295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877    5.8012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909    4.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090    3.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634    3.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    1.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302    0.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5493    5.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 34  2  0  0  0  0
  6 38  1  0  0  0  0
  6 56  1  0  0  0  0
  7 38  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 40  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  2  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
 11 19  2  0  0  0  0
 11 25  1  0  0  0  0
 12 31  1  0  0  0  0
 12 34  1  0  0  0  0
 12 52  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 23 27  1  0  0  0  0
 23 43  1  0  0  0  0
 24 28  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 32  1  0  0  0  0
 30 49  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 53  1  0  0  0  0
 36 54  1  0  0  0  0
 36 55  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53312907

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix/gAAHwAQCAAADAzBnxQ9/v7JlgCoAzf3fACCiCmxIqAJ2aA+bNiMLuLE+duOPCju1BvI6Kew0OMOgAAAAgACAAAAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[[5-(3-quinolyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[[5-(3-quinolinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-2-propenamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[(5-quinolin-3-yl-7<I>H</I>-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
N-[3-[(5-quinolin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[(5-quinolin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[[5-(3-quinolyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]acrylamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H17N5O2.C2HF3O2/c1-2-21(30)29-17-7-5-8-18(11-17)31-24-22-19(13-26-23(22)27-14-28-24)16-10-15-6-3-4-9-20(15)25-12-16;3-2(4,5)1(6)7/h2-14H,1H2,(H,29,30)(H,26,27,28);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
HKSXHNMDMGAQAT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
521.13108856

> <PUBCHEM_MOLECULAR_FORMULA>
C26H18F3N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
521.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1=CC(=CC=C1)OC2=NC=NC3=C2C(=CN3)C4=CC5=CC=CC=C5N=C4.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1=CC(=CC=C1)OC2=NC=NC3=C2C(=CN3)C4=CC5=CC=CC=C5N=C4.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
521.13108856

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  8
10  22  8
11  19  8
11  25  8
13  14  8
13  17  8
14  16  8
14  19  8
15  18  8
15  21  8
18  20  8
20  22  8
20  23  8
22  24  8
23  27  8
24  28  8
26  29  8
26  30  8
27  28  8
29  31  8
30  32  8
31  33  8
32  33  8
8  16  8
8  17  8
9  16  8
9  25  8

$$$$