146152985
  -OEChem-06142410232D

 48 51  0     0  0  0  0  0  0999 V2000
    3.2247   -0.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    1.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    0.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9209   -0.8139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9209   -0.8139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888    0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869    1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1529    2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363   -2.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363   -1.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453   -1.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453   -2.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -0.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -0.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    1.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055    1.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688   -1.5305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -0.8402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    1.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    1.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524   -3.3005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -3.3005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    1.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.5987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903   -0.4228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874   -0.4228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534    1.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563    1.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4990   -0.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    0.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0749    2.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6763    1.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5559    2.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 16  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  3  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152985

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAEABgwAAAAAAsAAAAAAAAAAAAAAAAHgAIAAAADEzBgAQBAAMABABKGAEQEAgAAAAAAAAAAAEIAAACABIAgAAHAAAEBgCQAAEciACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(5-oxa-11-azadispiro[3.1.36.34]dodecan-11-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-(5-oxa-11-azadispiro[3.1.36.34]dodecan-11-yl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-(5-oxa-11-azadispiro[3.1.3<SUP>6</SUP>.3<SUP>4</SUP>]dodecan-11-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(5-oxa-11-azadispiro[3.1.36.34]dodecan-11-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-(5-oxa-11-azadispiro[3.1.36.34]dodecan-11-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(5-oxa-11-azadispiro[3.1.36.34]dodecan-11-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25N3O2/c1-2-3-11-18(19-20-18)12-6-15(22)21-13-16(7-4-8-16)23-17(14-21)9-5-10-17/h1H,3-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
MWYCPSDHWGYLRZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
315.19467705

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
315.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CC3(CCC3)OC4(C2)CCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CC3(CCC3)OC4(C2)CCC4

> <PUBCHEM_CACTVS_TPSA>
54.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.19467705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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

$$$$
