42601359
  -OEChem-04252403242D

 48 52  0     0  0  0  0  0  0999 V2000
    6.9487    1.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5235   -3.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730    4.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9522    3.3178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950    1.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343   -2.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059    2.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    3.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011    4.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6165    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594    0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2629    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915   -0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022   -1.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2379   -0.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8807   -1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5485   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450   -3.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1878   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    4.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232    4.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.8049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8696    2.2395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.0178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -0.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519    0.3897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0733   -2.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1552   -1.1502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -2.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705   -3.8717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -5.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -5.0779    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 25  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
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 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  1  0  0  0  0
 20 26  2  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 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  2  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>
42601359

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix/gAAHgAQAAAADAzBnwQ99v7JlACoAzd3dACCiCmxIqAJ2aA+bNiMLuLE+duOPCju1BvI6Kew0OMOgAAAAgACAAAAAAAEAAQAAAAAAAAAAA==

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

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

> <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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H17N5O2/c1-2-21(30)29-17-7-5-8-18(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/h2-14H,1H2,(H,29,30)(H,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
DUIUREGYTDJMJK-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(=CC=C1)OC2=NC=NC3=C2C(=CN3)C4=CC5=CC=CC=C5N=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1=CC(=CC=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  26  8
22  23  8
24  25  8
25  27  8
26  28  8
27  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

$$$$