146149818
  -OEChem-06142410202D

 46 48  0     0  0  0  0  0  0999 V2000
    9.6200   -2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3163    0.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2936    1.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860    2.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    2.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2435    1.2159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7540   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7540   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3563   -0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8863    0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8838    0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0966   -1.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6981   -0.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5419   -0.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434   -1.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6981   -2.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0966   -2.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434   -2.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5419   -2.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2026    1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5123    1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5886   -0.9730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026    0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9271   -0.0989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5023    0.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8406    1.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  3  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149818

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAkAAAAAAAAAAABgAAAHgAcAAAADgzhlgYzhJLQBADrGaVyUgiAAAAkIgAgGKE+bFoAJh4I1ZOGEYBmthiISUP6ySAfAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(3-methylisoxazol-5-yl)tetrahydropyran-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-4-(3-methyl-5-isoxazolyl)-4-oxanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-4-(3-methyl-1,2-oxazol-5-yl)oxane-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(3-methylisoxazol-5-yl)tetrahydropyran-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N4O3/c1-3-4-5-17(20-21-17)6-9-18-15(22)16(7-10-23-11-8-16)14-12-13(2)19-24-14/h1,12H,4-11H2,2H3,(H,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
MEYFJTUGIGCRFU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
330.16919058

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NOC(=C1)C2(CCOCC2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NOC(=C1)C2(CCOCC2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
89.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.16919058

> <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>
13  19  8
19  21  8
2  13  8
2  7  8
7  21  8

$$$$
