146149777
  -OEChem-06142410202D

 59 62  0     1  0  0  0  0  0999 V2000
    6.5000   -0.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433   -1.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388    0.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.5592    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   12.5718    0.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5772    0.7446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.6932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5878    1.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878   -0.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388    1.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.1729    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0000    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3479   -0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2614    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0704   -0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7930   -0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6885   -1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4975   -2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3065   -2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8400    2.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0508    1.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0508   -0.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8400   -0.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    1.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    2.1698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1554    1.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6678    1.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    1.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    0.2946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    3.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    0.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9147    0.5261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -1.5758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -1.3489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6244   -1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4171   -1.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3890   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0648   -0.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0925   -1.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4167   -2.3085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    3.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    3.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8081   -3.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 28  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  2  0  0  0  0
 24 55  1  0  0  0  0
 25 27  2  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  3  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149777

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAA8QAAAAAAAAAABAAAAHgAIAAAADFzhmAYzAIMABADKGiFSEAiCAAAgAAAIiAEIBIgKIDKA0RGHIAhihgCYiAcciACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(9-benzyl-7-methyl-6-oxa-2,9-diazaspiro[4.5]decan-2-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[7-methyl-9-(phenylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(9-benzyl-7-methyl-6-oxa-2,9-diazaspiro[4.5]decan-2-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
1-(9-benzyl-7-methyl-6-oxa-2,9-diazaspiro[4.5]decan-2-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[7-methyl-9-(phenylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(9-benzyl-7-methyl-6-oxa-2,9-diazaspiro[4.5]decan-2-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N4O2/c1-3-4-11-23(24-25-23)12-10-21(28)27-14-13-22(18-27)17-26(15-19(2)29-22)16-20-8-6-5-7-9-20/h1,5-9,19H,4,10-18H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LUCVQJLNLARSTR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
394.23687621

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
394.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CC2(O1)CCN(C2)C(=O)CCC3(N=N3)CCC#C)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(CC2(O1)CCN(C2)C(=O)CCC3(N=N3)CCC#C)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.23687621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  16  3
20  23  8
20  24  8
23  25  8
24  26  8
25  27  8
26  27  8
7  8  3

$$$$
