44564994
  -OEChem-05092405382D

 51 55  0     0  0  0  0  0  0999 V2000
   12.3969   -0.6038    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133   -1.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    1.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7453    3.0525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3916    2.5144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010    0.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1240    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969   -1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969    0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969   -1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969    0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    2.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3969   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4131    2.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -3.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -3.5787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -3.5787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059   -1.9978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5869   -2.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5869    0.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    1.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2069   -2.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2069    0.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527    3.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5842    3.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8057    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 39  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 43  1  0  0  0  0
  4 21  2  0  0  0  0
  4 29  1  0  0  0  0
  5 27  1  0  0  0  0
  5 29  2  0  0  0  0
  6 29  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 27  2  0  0  0  0
 24 46  1  0  0  0  0
 25 28  2  0  0  0  0
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 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
44564994

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB/AAAHQAQAAAADQjBHgw90PbJkACgAzRnZACCgCkxAqAJ2aA4ZJiIKOLA2dGEJAhokALIyCcQgMAOwAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(4-fluorophenyl)-6-(4-piperidyl)-1H-indol-3-yl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(4-fluorophenyl)-6-(4-piperidinyl)-1H-indol-3-yl]-2-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(4-fluorophenyl)-6-piperidin-4-yl-1<I>H</I>-indol-3-yl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_NAME>
4-[2-(4-fluorophenyl)-6-piperidin-4-yl-1H-indol-3-yl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(4-fluorophenyl)-6-piperidin-4-yl-1H-indol-3-yl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[2-(4-fluorophenyl)-6-(4-piperidyl)-1H-indol-3-yl]pyrimidin-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22FN5/c24-17-4-1-15(2-5-17)22-21(19-9-12-27-23(25)29-19)18-6-3-16(13-20(18)28-22)14-7-10-26-11-8-14/h1-6,9,12-14,26,28H,7-8,10-11H2,(H2,25,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
PEHRQIJQFNPLJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
387.18592389

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22FN5

> <PUBCHEM_MOLECULAR_WEIGHT>
387.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCCC1C2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=NC(=NC=C5)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNCCC1C2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=NC(=NC=C5)N

> <PUBCHEM_CACTVS_TPSA>
79.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.18592389

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  15  8
13  14  8
14  16  8
15  17  8
16  17  8
16  18  8
18  19  8
20  22  8
20  23  8
21  24  8
22  25  8
23  26  8
24  27  8
25  28  8
26  28  8
3  14  8
3  19  8
4  21  8
4  29  8
5  27  8
5  29  8

$$$$