25182616
  -OEChem-05072408332D

 68 72  0     0  0  0  0  0  0999 V2000
    6.8957    4.8716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278   -2.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035   -3.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4938    3.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -4.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -1.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -4.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618    0.3716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278   -1.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4400   -0.9331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278    1.8716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278    4.8716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6865   -5.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978   -5.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -4.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297   -3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297   -2.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618   -3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142   -4.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618   -2.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -4.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572   -3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4938    0.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4938   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4938   -2.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4400    0.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0236   -0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618    3.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957    1.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957    3.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278    3.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297    3.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618    5.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6856   -5.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3030   -5.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082   -5.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -5.8097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928   -2.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2987   -3.9384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151   -5.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -5.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3588   -0.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385   -4.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859   -5.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -5.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -3.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -3.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -3.8694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1838   -3.1653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0308   -2.9384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8038   -2.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6326    1.2657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6326   -1.5224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1647    2.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6436   -0.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957    1.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    2.0616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    3.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1647    5.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    5.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248    5.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4518    4.8347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 21  1  0  0  0  0
  2 29  1  0  0  0  0
  3 19  2  0  0  0  0
  4 37  2  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  6 48  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  8 28  2  0  0  0  0
  9 23  2  0  0  0  0
  9 27  1  0  0  0  0
 10 27  1  0  0  0  0
 10 31  1  0  0  0  0
 10 59  1  0  0  0  0
 11 28  1  0  0  0  0
 11 32  1  0  0  0  0
 11 60  1  0  0  0  0
 12 37  1  0  0  0  0
 12 39  1  0  0  0  0
 12 65  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  2  0  0  0  0
 30 58  1  0  0  0  0
 31 61  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  1  0  0  0  0
 34 36  2  0  0  0  0
 34 62  1  0  0  0  0
 35 38  2  0  0  0  0
 36 38  1  0  0  0  0
 36 63  1  0  0  0  0
 38 64  1  0  0  0  0
 39 66  1  0  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25182616

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
867

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB78QAAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB/AAAHwAQAAAADAzBmw4/9t/JlACoAjd3dACCiCm1IqAJ2aG/bNiObvrE/fuVNahs1hPY6We42LKOCEABAAQCEAAQgAIACAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-indolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-[[1-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7<I>H</I>-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-<I>N</I>-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2-[[1-[2-(dimethylamino)ethanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoranyl-N-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-indolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H29FN8O3/c1-29-26(38)23-17(28)6-5-7-18(23)31-25-16-8-10-30-24(16)33-27(34-25)32-19-13-20-15(12-21(19)39-4)9-11-36(20)22(37)14-35(2)3/h5-8,10,12-13H,9,11,14H2,1-4H3,(H,29,38)(H3,30,31,32,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
HZTYDQRUAWIZRE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
532.23466498

> <PUBCHEM_MOLECULAR_FORMULA>
C27H29FN8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
532.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5CCN(C5=C4)C(=O)CN(C)C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5CCN(C5=C4)C(=O)CN(C)C)OC

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
532.23466498

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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  27  8
10  31  8
15  16  8
15  18  8
16  17  8
17  20  8
18  21  8
20  21  8
26  27  8
26  28  8
26  30  8
30  31  8
32  33  8
32  34  8
33  35  8
34  36  8
35  38  8
36  38  8
8  23  8
8  28  8
9  23  8
9  27  8

$$$$