146152633
  -OEChem-06142410212D

 42 44  0     0  0  0  0  0  0999 V2000
    8.3100    0.6335    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100   -0.3665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -2.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.5005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.6345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1760   -3.8665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   -1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   -0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4440   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1760   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4440   -3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    2.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    0.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -0.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   -1.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300   -1.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    0.5776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023    0.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    0.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -0.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -1.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070   -2.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    1.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    0.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7130   -2.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    1.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    2.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070   -4.1765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -4.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  3  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152633

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAEABgAAAAAAAsAAAAAAAAAAABgAAAHwAYAAAADgjBmhQ9gJLIEADqGjF3VAiCgCAxAiAI2KE4ZJgIIPLA1ZGEIAhglgDIyAcciIAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-(3-pyridyl)cyclobutanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3,3-difluoro-1-(3-pyridinyl)-1-cyclobutanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3,3-bis(fluoranyl)-1-pyridin-3-yl-cyclobutane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-difluoro-1-(3-pyridyl)cyclobutanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18F2N4O/c1-2-3-6-17(22-23-17)7-9-21-14(24)15(11-16(18,19)12-15)13-5-4-8-20-10-13/h1,4-5,8,10H,3,6-7,9,11-12H2,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
FURHDKFKNPWATC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
332.14486753

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18F2N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
332.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2(CC(C2)(F)F)C3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2(CC(C2)(F)F)C3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
66.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.14486753

> <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>
12  17  8
12  18  8
17  21  8
21  22  8
7  18  8
7  22  8

$$$$
