146152606
  -OEChem-06142410212D

 44 45  0     1  0  0  0  0  0999 V2000
    9.2470    1.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    1.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417    1.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881    0.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5744   -1.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5424   -0.6253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0424    0.9135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507    1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449    0.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823   -0.3466    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4918   -0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391    0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7333   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0424    0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6233   -1.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3175   -1.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3514   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5424   -1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -0.0081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -0.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    1.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    1.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539    1.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1926   -0.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -0.8583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -0.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592   -0.5929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6779    1.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317   -1.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337   -1.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149   -2.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9027   -2.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7783   -2.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7324   -1.5331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9410   -0.2291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9224   -1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5424   -2.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1624   -1.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 19  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  3  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHgAYAAAACCjBlgQvkBfMEADqGRV3dAiAgC0xEqABUIG4dAiAaBpAzSEUAAgIFgLAQCEUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(dimethylamino)-2-(3-methylimidazol-4-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(dimethylamino)-2-(3-methyl-4-imidazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(dimethylamino)-2-(3-methylimidazol-4-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(dimethylamino)-2-(3-methylimidazol-4-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(dimethylamino)-2-(3-methylimidazol-4-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(dimethylamino)-2-(3-methylimidazol-4-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22N6O/c1-5-6-7-15(18-19-15)8-9-17-14(22)13(20(2)3)12-10-16-11-21(12)4/h1,10-11,13H,6-9H2,2-4H3,(H,17,22)

> <PUBCHEM_IUPAC_INCHIKEY>
MJPSZTFRAHGPOE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
302.18550935

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
302.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=NC=C1C(C(=O)NCCC2(N=N2)CCC#C)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=NC=C1C(C(=O)NCCC2(N=N2)CCC#C)N(C)C

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.18550935

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
12  14  3
15  16  8
6  15  8
6  20  8
7  16  8
7  20  8

$$$$
