44565096
  -OEChem-05032422022D

 47 51  0     0  0  0  0  0  0999 V2000
   12.2187   -0.7246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351   -1.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    2.9317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -1.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888   -1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888   -0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351    0.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2187   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9457    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9242    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7187   -1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7187    0.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7187   -1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7187    0.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886    2.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2349    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2187   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -1.1099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -3.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308   -2.8510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853   -0.8669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -1.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -2.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199    0.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    0.8954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8277   -2.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    1.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383    0.7754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087   -2.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    0.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0287   -2.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0287    0.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    3.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8416    2.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 39  1  0  0  0  0
  4 25  2  0  0  0  0
  4 26  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 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  2  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 40  1  0  0  0  0
 20 26  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 27  2  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44565096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AQAAAAAAAAAAAAAAAABYAWAAAAA8YIAAAAAAAFgB/AAAHQAQAAAADQjBHgw+wPPJkACgAzRnRACCgCAxAiAI2SA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOwAAAQAACAACAAACAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20FN3/c1-27-13-18(14-27)17-4-7-20-21(12-17)26-23(16-2-5-19(24)6-3-16)22(20)15-8-10-25-11-9-15/h2-12,18,26H,13-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LCKAEEZYJHPUIR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
357.16412581

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20FN3

> <PUBCHEM_MOLECULAR_WEIGHT>
357.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC(C1)C2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=CC=NC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC(C1)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>
357.16412581

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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
11  14  8
12  13  8
13  14  8
13  15  8
15  16  8
17  19  8
17  20  8
18  21  8
18  22  8
19  25  8
20  26  8
21  23  8
22  24  8
23  27  8
24  27  8
3  12  8
3  16  8
4  25  8
4  26  8
8  10  8
8  11  8

$$$$