146149758
  -OEChem-06152423262D

 44 46  0     0  0  0  0  0  0999 V2000
    2.0000   -4.5171    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709   -2.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -0.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -1.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436   -1.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436   -0.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.4797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.9797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 24  3  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149758

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAEABYAAAAAAAwAAAAAAAAAAABAAAAHwAIAAAADBzhmA4xAIMABADKGiFSEAgCAAAgAAAIiAEICIgKJjKAsRiHMAAkxgGYqAecyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[3-[(2-fluorophenyl)methoxy]-1-azetidinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(2-fluorobenzyl)oxyazetidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20FN3O2/c1-2-3-9-18(20-21-18)10-8-17(23)22-11-15(12-22)24-13-14-6-4-5-7-16(14)19/h1,4-7,15H,3,8-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
RHABZUPCHMLOPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
329.15395505

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
329.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CC(C2)OCC3=CC=CC=C3F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CC(C2)OCC3=CC=CC=C3F

> <PUBCHEM_CACTVS_TPSA>
54.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.15395505

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
17  19  8
17  20  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$
