146152682
  -OEChem-06142410212D

 45 47  0     1  0  0  0  0  0999 V2000
    4.8880    0.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    3.9214    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6743    2.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5596   -0.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0150    0.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    2.9555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9248    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    3.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266    1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5610   -0.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6176    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6700   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747   -2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270   -3.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793   -4.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640    2.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    5.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    4.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    1.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    1.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7009    3.8461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0740    4.3435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891    2.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039    3.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    4.4266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841    4.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    2.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    1.4931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    3.5278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2330    0.6327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7989    1.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -0.2148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -0.8833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8556   -2.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2174   -1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324   -1.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706   -2.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118   -4.9040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  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 21  3  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152682

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAAAAAAAsAAAABYAAAFgAAAAAHgAIAAAACCjBgAQBAAMAAABKGAEQEAgAAAAAAAAAAAEIAAAAQBIAgAAUAAAABgCAAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(1,7-diazabicyclo[4.3.1]decan-7-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-(1,7-diazabicyclo[4.3.1]decan-7-yl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-(1,7-diazabicyclo[4.3.1]decan-7-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(1,7-diazabicyclo[4.3.1]decan-7-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-(1,7-diazabicyclo[4.3.1]decan-7-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(1,7-diazabicyclo[4.3.1]decan-7-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24N4O/c1-2-3-8-16(17-18-16)9-7-15(21)20-12-11-19-10-5-4-6-14(20)13-19/h1,14H,3-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
FNTXVSNNVMAORR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
288.19501140

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
288.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCN3CCCCC2C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCN3CCCCC2C3

> <PUBCHEM_CACTVS_TPSA>
48.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.19501140

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6  8  3

$$$$
