146152922
  -OEChem-06142410222D

 46 48  0     0  0  0  0  0  0999 V2000
    6.0010   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -0.3450    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 18  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 35  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  2  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 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 17  3  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152922

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABwAAAHgAYAAAADAjhmgY9xJLIFADqGjV3VAiCiCAxMiAI2CE9fJgOZvLEsZufOCjk1BHY6Aec2CCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-benzyloxy-3-pyridyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-(2-phenylmethoxy-3-pyridinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-(2-phenylmethoxypyridin-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-phenylmethoxypyridin-3-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-(2-phenylmethoxypyridin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-benzoxy-3-pyridyl)-3-(3-but-3-ynyldiazirin-3-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O2/c1-2-3-12-20(23-24-20)13-11-18(25)22-17-10-7-14-21-19(17)26-15-16-8-5-4-6-9-16/h1,4-10,14H,3,11-13,15H2,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
WCHXCTVJGQGMTI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
348.15862589

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=C(N=CC=C2)OCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=C(N=CC=C2)OCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
75.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.15862589

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
16  20  8
19  22  8
19  23  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
6  15  8
6  21  8

$$$$
