146149752
  -OEChem-06142410192D

 46 48  0     1  0  0  0  0  0999 V2000
    2.0000   -4.5462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -5.2978    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253    0.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547   -0.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6917    0.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5179    0.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237   -3.9077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9227   -3.4738    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9972   -4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246   -3.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002   -2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237   -1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6169    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6197    1.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    0.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    2.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9214    3.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3553    4.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   -4.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -3.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   -4.0783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -3.4738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -2.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -2.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -1.6477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058   -2.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337   -2.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -1.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -1.4481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193   -0.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607   -0.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040   -1.2537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6815    1.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0229    1.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241   -0.3826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7827    0.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542    1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4946    2.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9841    3.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436    2.5043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6243    5.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 16  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  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  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  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>
146149752

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAGCAAAAAAAAAAAAAABgAYAAAAAAAAHwAYAAAADQjBgBQBAALAAABKGAEQEAgAAAAAAAAAAIEIAAAAABIAgAAEAAAAFgCAAAEciMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(8,8-difluoro-4-bicyclo[5.1.0]octanyl)methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[(8,8-difluoro-4-bicyclo[5.1.0]octanyl)methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[(8,8-difluoro-4-bicyclo[5.1.0]octanyl)methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(8,8-difluoro-4-bicyclo[5.1.0]octanyl)methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[8,8-bis(fluoranyl)-4-bicyclo[5.1.0]octanyl]methyl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(8,8-difluoro-4-bicyclo[5.1.0]octanyl)methyl]propionamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
CBIOGZOZXBZTKO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
323.18091869

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23F2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
323.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2CCC3C(C3(F)F)CC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2CCC3C(C3(F)F)CC2

> <PUBCHEM_CACTVS_TPSA>
53.8

> <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

$$$$
