167776428
  -OEChem-06142410242D

 46 48  0     1  0  0  0  0  0999 V2000
    2.0000    3.0648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.1987    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427    1.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260    2.5301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3232   -0.5013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8332    0.3705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.0648    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320    3.0648    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660    4.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260    4.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    4.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    3.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144    1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4630    0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3232   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3117   -1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284   -2.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4168   -3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    4.6848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    2.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    5.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    5.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196    5.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    5.0692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    2.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    4.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    3.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    3.9795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    4.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    2.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    3.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    0.9055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934    1.6003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8538    0.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443   -0.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5170   -2.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9235   -1.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346   -1.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8281   -2.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096   -4.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  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 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  3  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167776428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAACwAAAAHwAIAAAADSjBgBQBAAMAAABKGAEQEAgAAAAAAAAAAAEIAAAAABIAgAAEAAAABgCAAAEciICOAAAAAAAAAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4<I>a</I>,5,6,8,8<I>a</I>-octahydroquinolin-1-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[7,7-bis(fluoranyl)-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23F2N3O/c1-2-3-8-17(20-21-17)10-7-15(23)22-11-4-5-13-6-9-16(18,19)12-14(13)22/h1,13-14H,3-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
JREPVURJXRGSMS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
323.18091869

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23F2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
323.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCC3C2CC(CC3)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCC3C2CC(CC3)(F)F

> <PUBCHEM_CACTVS_TPSA>
45

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.18091869

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
7  10  3
8  11  3

$$$$
