24794526
  -OEChem-05032421572D

 53 57  0     0  0  0  0  0  0999 V2000
    9.3850   -4.0355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    4.0355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -0.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852   -1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958   -2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422   -2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744   -3.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    3.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    3.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.9637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.0463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.0463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.5113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.9637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.9036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    1.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785   -1.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8456   -0.9286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6818   -3.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489   -2.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360    0.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1060    2.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3460    2.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160    3.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 32  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 43  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 14  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  2  0  0  0  0
 23 47  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 32  2  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24794526

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB/AAAHwAYAAAADAzBnww98N9uEACoA7Z3ZACCgCk3AqAd+CG4ZNiIKPLA3fGEJQhogALIyacYicCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-piperidylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-piperidinylamino)-6-pyrrolo[2,3-d]pyrimidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-fluorophenyl)-[7-(4-fluorophenyl)-2-(piperidin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(4-fluorophenyl)-[7-(4-fluorophenyl)-2-(piperidin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-fluorophenyl)-[7-(4-fluorophenyl)-2-(piperidin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-fluorophenyl)-[7-(4-fluorophenyl)-2-(piperidinoamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21F2N5O/c25-18-6-4-16(5-7-18)22(32)21-14-17-15-27-24(29-30-12-2-1-3-13-30)28-23(17)31(21)20-10-8-19(26)9-11-20/h4-11,14-15H,1-3,12-13H2,(H,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
RQBOLQIKUSMLGK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
433.17141663

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21F2N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
433.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)NC2=NC=C3C=C(N(C3=N2)C4=CC=C(C=C4)F)C(=O)C5=CC=C(C=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)NC2=NC=C3C=C(N(C3=N2)C4=CC=C(C=C4)F)C(=O)C5=CC=C(C=C5)F

> <PUBCHEM_CACTVS_TPSA>
63

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.17141663

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
15  16  8
16  18  8
16  20  8
17  18  8
19  22  8
19  23  8
22  25  8
23  26  8
24  28  8
24  29  8
25  27  8
26  27  8
28  30  8
29  31  8
30  32  8
31  32  8
6  15  8
6  17  8
7  14  8
7  15  8
8  14  8
8  20  8

$$$$