146153051
  -OEChem-06142410232D

 45 47  0     1  0  0  0  0  0999 V2000
    8.5991    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8755    0.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8755   -0.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4591   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9199   -0.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9199    0.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  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 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 20 24  3  0  0  0  0
 21 22  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153051

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAEAAAASAAAAAwAAAAAAAAAEgBAAAAHgAYAAAADQzBmAczDoLABADKGiFSEAgCCAAgIAAIiIEOiIgdJjKE8RqkMCIk1hGOqAeYyPCOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1,3-benzodioxol-5-yl)-<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME>
3-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-methyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N3O3/c1-3-4-7-18(20-21-18)8-9-19-17(22)13(2)10-14-5-6-15-16(11-14)24-12-23-15/h1,5-6,11,13H,4,7-10,12H2,2H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
YGAYARRYLWKOPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
327.15829154

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC2=C(C=C1)OCO2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=CC2=C(C=C1)OCO2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
72.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.15829154

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  16  3
15  17  8
15  18  8
17  19  8
18  22  8
19  21  8
21  22  8

$$$$
