49820732
  -OEChem-04242420402D

 42 45  0     0  0  0  0  0  0999 V2000
    8.0622    0.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -2.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8279    2.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851    0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1636    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5172    1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4743    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8064    2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0780   -1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0670   -2.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5777    0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    1.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0809    1.7369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9990    2.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 25  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  2  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  2  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 14 21  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49820732

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/gAAHgAQAAAADAzBmwQ99t7JlACoAjd3dACCiCmxIqAJ2aA+bNiMLuLE+duOPCju1BvI6Kew0GMOgAAAAgAAAAAAAAAEAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15N5O2/c1-2-17(26)25-14-6-3-7-15(9-14)27-20-18-16(13-5-4-8-21-10-13)11-22-19(18)23-12-24-20/h2-12H,1H2,(H,25,26)(H,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
RXSINFFGHTYUKL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
357.12257474

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
357.4

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

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

> <PUBCHEM_CACTVS_TPSA>
92.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.12257474

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

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

$$$$