49820888
  -OEChem-04192423202D

 48 52  0     0  0  0  0  0  0999 V2000
    6.9487    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450   -3.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730    4.4859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9522    3.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950    1.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1913   -2.6140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059    2.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011    4.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6165    1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594    0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2629    2.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2379    0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8807   -1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022   -1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5485   -0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5235   -3.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8342   -4.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663   -5.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    4.6908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232    5.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.4780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8696    2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -0.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519    0.4928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881   -1.9188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1552   -1.0471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7980   -2.7419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4408   -4.4367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5596   -4.9253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589   -5.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 29  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  2  0  0  0  0
  5 16  2  0  0  0  0
  5 17  1  0  0  0  0
  6 14  2  0  0  0  0
  6 21  1  0  0  0  0
  7 26  1  0  0  0  0
  7 29  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49820888

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix/gAAHgAQAAAADAzBnwQ99v7JlACoAzd3dACCiCmxIqAJ2aA+bNiMLuLE+duOPCju1BvI6Kew0OIOgEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
ZFOWASQZQGPAHJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
407.13822480

> <PUBCHEM_MOLECULAR_FORMULA>
C24H17N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
407.4

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

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

> <PUBCHEM_CACTVS_TPSA>
92.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.13822480

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  13  8
10  16  8
13  15  8
15  17  8
15  18  8
17  19  8
18  22  8
19  23  8
20  24  8
20  25  8
22  23  8
24  27  8
25  28  8
26  27  8
26  28  8
3  11  8
3  12  8
4  11  8
4  21  8
5  16  8
5  17  8
6  14  8
6  21  8
8  12  8
8  9  8
9  11  8
9  14  8

$$$$