44565046
  -OEChem-05112402552D

 50 54  0     0  0  0  0  0  0999 V2000
   12.3969   -0.5781    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133   -1.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7453    3.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133    0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1240    1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561    1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    2.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4131    2.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3969   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -3.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -3.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -3.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.9955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059   -1.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    1.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5165    0.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5869   -1.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5869    0.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2069   -1.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2069    0.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527    3.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0198    2.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 38  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 42  1  0  0  0  0
  4 26  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 26  1  0  0  0  0
 20 43  1  0  0  0  0
 21 27  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 28  2  0  0  0  0
 24 47  1  0  0  0  0
 25 28  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44565046

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AQAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB/AAAHQAQAAAADQjBHgw8wPLJkACgAzRnRACCgCAxAiAI2aA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOwAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-fluorophenyl)-6-(4-piperidyl)-3-(4-pyridyl)-1H-indole

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-fluorophenyl)-6-(4-piperidinyl)-3-pyridin-4-yl-1H-indole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-fluorophenyl)-6-piperidin-4-yl-3-pyridin-4-yl-1<I>H</I>-indole

> <PUBCHEM_IUPAC_NAME>
2-(4-fluorophenyl)-6-piperidin-4-yl-3-pyridin-4-yl-1H-indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-fluorophenyl)-6-piperidin-4-yl-3-pyridin-4-yl-1H-indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-fluorophenyl)-6-(4-piperidyl)-3-(4-pyridyl)-1H-indole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22FN3/c25-20-4-1-18(2-5-20)24-23(17-9-13-27-14-10-17)21-6-3-19(15-22(21)28-24)16-7-11-26-12-8-16/h1-6,9-10,13-16,26,28H,7-8,11-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
AIXLZYVZYBHMSA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
371.17977588

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22FN3

> <PUBCHEM_MOLECULAR_WEIGHT>
371.4

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

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

> <PUBCHEM_CACTVS_TPSA>
40.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.17977588

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  12  8
12  13  8
13  15  8
13  16  8
14  16  8
15  17  8
18  20  8
18  21  8
19  22  8
19  23  8
20  26  8
21  27  8
22  24  8
23  25  8
24  28  8
25  28  8
3  12  8
3  17  8
4  26  8
4  27  8
8  11  8
8  14  8

$$$$