44565048
  -OEChem-05062419162D

 56 60  0     0  0  0  0  0  0999 V2000
   13.5920   -0.5781    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9404    3.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6082    2.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619    2.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.9955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010   -1.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7116    0.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445    1.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820   -1.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820    0.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020   -1.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020    0.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149    2.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    3.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 48  1  0  0  0  0
  4 28  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  2  0  0  0  0
 13 43  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 28  1  0  0  0  0
 22 49  1  0  0  0  0
 23 29  2  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 30  2  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44565048

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AQAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB/AAAHQAQAAAADQjBHgw+wPPJkACgAzRnRACCgCAxAiAI2SA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOwAAAQAACAACAAACAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26FN3/c1-2-30-15-11-18(12-16-30)21-5-8-23-24(17-21)29-26(20-3-6-22(27)7-4-20)25(23)19-9-13-28-14-10-19/h3-10,13-14,17-18,29H,2,11-12,15-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YDVVSWHDAMAWRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
399.21107600

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26FN3

> <PUBCHEM_MOLECULAR_WEIGHT>
399.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCC(CC1)C2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=CC=NC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCC(CC1)C2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=CC=NC=C5

> <PUBCHEM_CACTVS_TPSA>
31.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.21107600

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  12  8
10  13  8
12  14  8
13  16  8
14  15  8
15  16  8
15  17  8
17  19  8
20  22  8
20  23  8
21  24  8
21  25  8
22  28  8
23  29  8
24  26  8
25  27  8
26  30  8
27  30  8
3  14  8
3  19  8
4  28  8
4  29  8

$$$$