25218571
  -OEChem-05062422132D

 71 75  0     0  0  0  0  0  0999 V2000
    4.5981   -2.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    7.0950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -7.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    2.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -4.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -4.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -4.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -5.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -6.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -6.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -5.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -8.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    3.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    0.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 37  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 26  1  0  0  0  0
  4 32  1  0  0  0  0
  5 40  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  7 59  1  0  0  0  0
  8 27  2  0  0  0  0
  8 29  1  0  0  0  0
  9 27  1  0  0  0  0
  9 30  2  0  0  0  0
 10 29  1  0  0  0  0
 10 33  1  0  0  0  0
 10 61  1  0  0  0  0
 11 30  1  0  0  0  0
 11 34  1  0  0  0  0
 11 62  1  0  0  0  0
 12 40  1  0  0  0  0
 12 70  1  0  0  0  0
 12 71  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 24  2  0  0  0  0
 22 57  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 58  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 33  2  0  0  0  0
 31 60  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 40  1  0  0  0  0
 36 38  2  0  0  0  0
 36 67  1  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 38 68  1  0  0  0  0
 39 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25218571

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
825

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB/AAAHwIQAAAADB7hmy4/9t/JlACoAjd3dACCiCm1J+AJ2aE/b9iOLvvF/9uHPaju0BvY6WfY2AOOAQBAAwACGAACAIAGAAQwAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-[4-chloro-2-methoxy-5-[(1-propyl-4-piperidyl)oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-[4-chloro-2-methoxy-5-[(1-propyl-4-piperidinyl)oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[2-[4-chloro-2-methoxy-5-(1-propylpiperidin-4-yl)oxyanilino]-7<I>H</I>-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

> <PUBCHEM_IUPAC_NAME>
2-[[2-[4-chloro-2-methoxy-5-(1-propylpiperidin-4-yl)oxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2-[[4-chloranyl-2-methoxy-5-(1-propylpiperidin-4-yl)oxy-phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoranyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-[4-chloro-2-methoxy-5-[(1-propyl-4-piperidyl)oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H31ClFN7O3/c1-3-11-37-12-8-16(9-13-37)40-22-15-21(23(39-2)14-18(22)29)34-28-35-26-17(7-10-32-26)27(36-28)33-20-6-4-5-19(30)24(20)25(31)38/h4-7,10,14-16H,3,8-9,11-13H2,1-2H3,(H2,31,38)(H3,32,33,34,35,36)

> <PUBCHEM_IUPAC_INCHIKEY>
GGQTUXCKDZGJDL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
567.2160937

> <PUBCHEM_MOLECULAR_FORMULA>
C28H31ClFN7O3

> <PUBCHEM_MOLECULAR_WEIGHT>
568.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1CCC(CC1)OC2=C(C=C(C(=C2)NC3=NC4=C(C=CN4)C(=N3)NC5=C(C(=CC=C5)F)C(=O)N)OC)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1CCC(CC1)OC2=C(C=C(C(=C2)NC3=NC4=C(C=CN4)C(=N3)NC5=C(C(=CC=C5)F)C(=O)N)OC)Cl

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
567.2160937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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  29  8
10  33  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
28  29  8
28  30  8
28  31  8
31  33  8
34  35  8
34  36  8
35  37  8
36  38  8
37  39  8
38  39  8
8  27  8
8  29  8
9  27  8
9  30  8

$$$$