146149864
  -OEChem-06142410202D

 43 45  0     0  0  0  0  0  0999 V2000
   12.0911    1.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0911   -0.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6081    0.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2063    1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2063   -0.8545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6081   -0.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  2  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  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 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 23  3  0  0  0  0
 17 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAEAAAAAAAAAA0QAAAAAAAAACRAAAAHgAYAAAADAzhmAYzBoLABADKGiFSEAiCCAAkIAAAiIEOjMgNJzKE9RuGOSrl1hWKqYe6/B7OIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O4/c1-3-4-5-17(19-20-17)6-7-18-16(21)12-10-13(22-2)15-14(11-12)23-8-9-24-15/h1,10-11H,4-9H2,2H3,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
RMIAWAMCUXMKJH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
329.13755610

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
329.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC2=C1OCCO2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC2=C1OCCO2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
81.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.13755610

> <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>
14  18  8
14  19  8
15  17  8
15  18  8
17  20  8
19  20  8

$$$$
