146152907
  -OEChem-06142410222D

 41 42  0     1  0  0  0  0  0999 V2000
    3.9021   -0.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.8445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    2.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -1.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654   -2.9165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3564   -3.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -4.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    3.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    0.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    2.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777   -2.1075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8966   -0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831   -2.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954   -1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    3.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745   -3.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255   -4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    4.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    1.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    0.8917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918    3.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    3.6562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    0.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340    0.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    2.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    2.3597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132   -1.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010   -1.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259   -2.4838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   -2.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -1.0386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309   -0.9014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -1.7674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -5.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339   -4.7662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5152   -4.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1171   -3.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0753    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 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  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 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 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 21  3  0  0  0  0
 19 20  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152907

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHgAYAAAACCjBgwQDEAbrEABqGAMwNAgQgAuAAKAVIIE4AACASBIAiAAUAAAAHgKAAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20N6O/c1-4-6-8-14(19-20-14)9-7-12(21)16-11(5-2)13-15-10(3)17-18-13/h1,11H,5-9H2,2-3H3,(H,16,21)(H,15,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
YMSDARKMOLAYTI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
288.16985928

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
288.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=NNC(=N1)C)NC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=NNC(=N1)C)NC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
95.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.16985928

> <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>
13  15  3
5  16  8
5  19  8
6  16  8
6  7  8
7  19  8

$$$$
