167831349
  -OEChem-06142410242D

 45 47  0     0  0  0  0  0  0999 V2000
    9.7942   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    3.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 36  1  0  0  0  0
  6 27  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 19  3  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167831349

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAAAAAAAwYAAAAAAAAAABQAAAHgAYAAAADAyBmAAxxoLABADaHiVSUAiiCAAhIgAIiAEHbIgOpjLEsZuHOCjk1BHY6A+cyBCOAAABAAAAEAAAAAIAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-cyanophenoxy)phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2-(3-cyanophenoxy)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[2-(3-cyanophenoxy)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-cyanophenoxy)phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[2-(3-cyanophenoxy)phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-cyanophenoxy)phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18N4O2/c1-2-3-12-21(24-25-21)13-11-20(26)23-18-9-4-5-10-19(18)27-17-8-6-7-16(14-17)15-22/h1,4-10,14H,3,11-13H2,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
KACWCQZQAFKALR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
358.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC=CC=C2OC3=CC=CC(=C3)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC=CC=C2OC3=CC=CC(=C3)C#N

> <PUBCHEM_CACTVS_TPSA>
86.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.14297583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  20  8
18  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$
