146149751
  -OEChem-06142410192D

 56 58  0     1  0  0  0  0  0999 V2000
    3.8036   -0.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711   -2.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051   -0.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.7214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    0.3286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    0.3286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051    0.4626    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5391    0.9626    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1421    1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483    1.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051   -1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371   -0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692   -0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6012   -0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4673   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3333   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718    0.2111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379    1.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075    0.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6786    1.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    2.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    2.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3266    2.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    2.6439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171   -2.0166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157   -1.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405   -2.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -2.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5357   -0.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386   -0.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4017   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -0.9956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -0.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    1.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -2.0485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691   -2.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -0.1462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -0.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3367   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1337   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9998   -0.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2027   -0.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8702   -1.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  3  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAYAAAAAAAAAAAAAAAAAAAAAAHgAYAAAADSjBgAQBAAPAAABKGAEQEAgAAAAAAAAAAIEIAAAAABoAwAAEAAAAFgCAAAEciACOAAAAAAAAAAAAAAAAAAAAAAAAAQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(3-but-3-ynyl-3-diazirinyl)-1-oxopropyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

> <PUBCHEM_IUPAC_NAME>
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanoyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30N4O2/c1-2-3-12-20(22-23-20)13-11-18(25)24-15-7-5-4-6-14-21-19(26)16-9-8-10-17(16)24/h1,16-17H,3-15H2,(H,21,26)

> <PUBCHEM_IUPAC_INCHIKEY>
MXNOQAMKQOKCRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
358.23687621

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
358.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCCCCNC(=O)C3C2CCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCCCCNC(=O)C3C2CCC3

> <PUBCHEM_CACTVS_TPSA>
74.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.23687621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
7  9  3
8  10  3

$$$$
