44565145
  -OEChem-05102412342D

 54 58  0     0  0  0  0  0  0999 V2000
   13.5920   -0.8281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.6329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9404    2.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5920   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920    0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619    2.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6082    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.4358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962   -2.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010   -2.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820    0.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820   -2.2311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7116    0.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020    0.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020   -2.2311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    3.0834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149    2.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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  5 17  1  0  0  0  0
  5 44  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
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  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
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 23 47  1  0  0  0  0
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 25 49  1  0  0  0  0
 26 30  2  0  0  0  0
 26 50  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
44565145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
611

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB/AAAHwAQAAAADAjBngw+wPPJkACoAzV3VACCgCA1AiAI2SE4ZNgIYPLAlZGUIQhglgDIyYcciMCOwAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(4-fluorophenyl)-3-(4-pyridyl)-1H-indol-6-yl]-(4-methylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-indol-6-yl]-(4-methyl-1-piperazinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(4-fluorophenyl)-3-pyridin-4-yl-1<I>H</I>-indol-6-yl]-(4-methylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-indol-6-yl]-(4-methylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-indol-6-yl]-(4-methylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(4-fluorophenyl)-3-(4-pyridyl)-1H-indol-6-yl]-(4-methylpiperazino)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23FN4O/c1-29-12-14-30(15-13-29)25(31)19-4-7-21-22(16-19)28-24(18-2-5-20(26)6-3-18)23(21)17-8-10-27-11-9-17/h2-11,16,28H,12-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KXLRVOCBJCYVDU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
414.18558953

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23FN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C(=O)C2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=CC=NC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C(=O)C2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=CC=NC=C5

> <PUBCHEM_CACTVS_TPSA>
52.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.18558953

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  18  8
12  19  8
13  14  8
13  16  8
13  20  8
14  18  8
16  17  8
19  20  8
21  25  8
21  26  8
22  23  8
22  24  8
23  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  31  8
5  14  8
5  17  8
6  29  8
6  30  8

$$$$