146152925
  -OEChem-06142410222D

 46 49  0     0  0  0  0  0  0999 V2000
    7.8802    0.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5424    0.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0424   -1.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0424   -1.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391   -0.5713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199   -2.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -2.2426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5424    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0424    2.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0424    2.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2806   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9716    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3514   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7333   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507   -1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939   -0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449   -0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881   -0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407    0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    1.2161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3349   -0.5213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6250    2.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    2.8532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9347    2.8532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4597    2.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2589   -0.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8945   -0.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5190    1.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5899    1.3295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0734    0.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937    0.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -0.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -0.2407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1680   -1.1778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801   -1.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -1.5965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539   -1.4789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114    0.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    0.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  3  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152925

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAGDAAAWAAAAAAAAAAAAAAAAABgAAAHgAYAAAADSjBgwQBEAfMEABqGAMwNAgQgAsAAKAVQIE4AACASBIAiAAUAAAAHgKAAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N6O/c1-2-3-9-17(21-22-17)10-8-15(24)18-11-14-19-20-16(12-4-5-12)23(14)13-6-7-13/h1,12-13H,3-11H2,(H,18,24)

> <PUBCHEM_IUPAC_INCHIKEY>
IQVIGIIEERVHLN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
326.18550935

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2=NN=C(N2C3CC3)C4CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2=NN=C(N2C3CC3)C4CC4

> <PUBCHEM_CACTVS_TPSA>
84.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.18550935

> <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>
2  14  8
2  15  8
3  14  8
3  4  8
4  15  8

$$$$
