53312907
  -OEChem-05221318482D

 56 59  0     0  0  0  0  0  0999 V2000
    3.5671    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    8.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637   12.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606    4.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    6.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675    8.1402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385    7.7021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   10.5536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3354    6.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277    6.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015    6.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    5.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324    5.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675    6.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170    7.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9335    6.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015    7.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9335    7.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8275    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8275    8.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    6.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742    9.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335    6.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335    7.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    9.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420    9.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   10.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314   10.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   11.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   11.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   11.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067   12.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939    4.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104    4.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675    5.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    7.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8203    5.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8203    8.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    7.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2693    6.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2693    7.9731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    8.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487    9.8071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   11.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602   11.6810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   10.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   11.2489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   13.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021    1.1760    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>
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>
521.131089

> <PUBCHEM_MOLECULAR_FORMULA>
C26H18F3N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
521.44743

> <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>
521.131089

> <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>
6

> <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

$$$$