146149809
  -OEChem-06142410202D

 40 41  0     0  0  0  0  0  0999 V2000
    5.4641   -6.0600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    1.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  3  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149809

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAABAAAAHwAYAAAADAjBmAwxAILAAADKGiFSEAiCAAAkAAAAiIGIBMgIYDKA1TGUIQhglgCIiYcYiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxo-ethyl]-3,5-difluoro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[2-(3-but-3-ynyl-3-diazirinyl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethylamino]-2-oxidanylidene-ethyl]-3,5-bis(fluoranyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-keto-ethyl]-3,5-difluoro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16F2N4O2/c1-2-3-4-16(21-22-16)5-6-19-14(23)10-20-15(24)11-7-12(17)9-13(18)8-11/h1,7-9H,3-6,10H2,(H,19,23)(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
GFRSZVIBJHFAEQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
334.12413209

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16F2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
334.32

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

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

> <PUBCHEM_CACTVS_TPSA>
82.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.12413209

> <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>
18  20  8
18  21  8
20  23  8
21  22  8
22  24  8
23  24  8

$$$$
