146152631
  -OEChem-06142410212D

 42 43  0     0  0  0  0  0  0999 V2000
    7.6628   -2.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131   -1.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -1.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -0.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308   -1.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1307   -0.3112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3419   -1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6998   -0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0818   -2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8707   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1308   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219   -0.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423    0.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    0.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879   -1.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676   -1.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    0.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    1.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564   -0.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1503   -2.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9315   -2.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5335   -1.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2895   -0.8118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914   -0.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1102   -0.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4922   -2.3307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8902   -3.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6715   -2.7139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308   -2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    0.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 40  1  0  0  0  0
  6 13  2  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
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  3  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152631

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHgAYAAAADgjBlwQvkBbJkADqGRd3dAiAgC2XEqABUYG4dECASApAyCAUAIgIFgLAAOEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-tert-butyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-imidazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-tert-butyl-N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-1H-imidazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>tert</I>-butyl-<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1<I>H</I>-imidazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-tert-butyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-imidazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-tert-butyl-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-1H-imidazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-imidazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21N5O/c1-5-6-7-15(19-20-15)8-9-16-12(21)11-10-17-13(18-11)14(2,3)4/h1,10H,6-9H2,2-4H3,(H,16,21)(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
HCDXJNGWLPDPKS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
287.17461031

> <PUBCHEM_MOLECULAR_FORMULA>
C15H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
287.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=NC=C(N1)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=NC=C(N1)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.17461031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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

> <PUBCHEM_BONDANNOTATIONS>
17  19  8
5  13  8
5  17  8
6  13  8
6  19  8

$$$$
