146153048
  -OEChem-06142410232D

 41 42  0     0  0  0  0  0  0999 V2000
    6.3301   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    3.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 37  1  0  0  0  0
  7 24  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 14 21  3  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153048

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAABAAAAHgAYAAAADAjBmAQxwILAAADaHiVSUAiCAAAlAgAIiIEIZMgIoDrA1ZGEIYhglgDIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[(2-cyanoacetyl)amino]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-[(2-cyano-1-oxoethyl)amino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[(2-cyanoacetyl)amino]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[(2-cyanoacetyl)amino]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(2-cyanoethanoylamino)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[(2-cyanoacetyl)amino]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17N5O2/c1-2-3-9-17(21-22-17)10-12-19-16(24)13-6-4-5-7-14(13)20-15(23)8-11-18/h1,4-7H,3,8-10,12H2,(H,19,24)(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
WCMACKQNFQATLY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
323.13822480

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
323.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC=CC=C2NC(=O)CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC=CC=C2NC(=O)CC#N

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.13822480

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8

$$$$
