146152627
  -OEChem-06142410212D

 45 47  0     0  0  0  0  0  0999 V2000
    8.7331    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -4.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8450    0.0000 N   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
    6.0010   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    3.6550    0.0000 C   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
    7.7331    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8450    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
    8.5991    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -4.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -4.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700    4.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231    5.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    4.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 39  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 23  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  3  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152627

> <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>
AAADceB7MAAAAAAAAAAAAAAAEABIAAAAAAAwAAAAAAAAAAABAAAAHgAYAAAADEzhmAYzAILABADKGiFSEAiCAAAkAAAIiIEIDMgJJjKA9RmEMQhk1gGKqYeYyPCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(3-methoxyoxetan-3-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-4-(3-methoxy-3-oxetanyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(3-methoxyoxetan-3-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(3-methoxyoxetan-3-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-4-(3-methoxyoxetan-3-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(3-methoxyoxetan-3-yl)benzamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
TYRYJKDXUMTZEA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
327.15829154

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1(COC1)C2=CC=C(C=C2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1(COC1)C2=CC=C(C=C2)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>
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>
12  15  8
12  16  8
15  19  8
16  20  8
18  19  8
18  20  8

$$$$
