146153052
  -OEChem-06142410232D

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    6.0981   -2.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -0.5005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4641   -0.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5981   -0.6345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5981    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5981    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981    2.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5981    3.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781   -1.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781   -0.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881    0.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    0.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155    0.5776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904   -1.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6807   -0.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5730    0.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5730    1.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.1765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.1765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1231    2.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1231    1.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9081    4.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
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 13 33  1  0  0  0  0
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 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 24  3  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153052

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEABgAAAAAAAwAAAAAAAAAAABAAAAHgAYAAAADgjBmAQxAILAAADaHiFSEAgiAAAgAAAIiIEIAIgIoDKA1RGEIAAglgCIiA8YiMCPgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyanophenyl)cyclobutanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-1-(2-cyanophenyl)-1-cyclobutanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyanophenyl)cyclobutane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyanophenyl)cyclobutane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-1-(2-cyanophenyl)cyclobutane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyanophenyl)cyclobutanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N4O/c1-2-3-11-19(22-23-19)12-13-21-17(24)18(9-6-10-18)16-8-5-4-7-15(16)14-20/h1,4-5,7-8H,3,6,9-13H2,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
SLYBQSDUOKDVCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
320.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2(CCC2)C3=CC=CC=C3C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2(CCC2)C3=CC=CC=C3C#N

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.16371127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  15  8
10  16  8
15  18  8
16  19  8
18  21  8
19  21  8

$$$$
