146152899
  -OEChem-06142410222D

 44 45  0     1  0  0  0  0  0999 V2000
    4.1533   -0.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608    1.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0518    0.2663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -2.2851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -3.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -1.6941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827    1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396    0.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1748    1.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475   -0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -2.9542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7770   -3.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -4.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043   -1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9179    2.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -5.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -3.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5021    4.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110    0.8661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    0.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462    2.5134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    1.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -1.1636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -0.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402   -2.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -3.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -4.5463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -4.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -2.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465    2.1310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4928    2.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3295   -5.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649   -5.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5424   -5.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861   -4.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320   -3.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563   -3.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -3.8530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -1.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3732    5.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  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 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  2  0  0  0  0
  6 21  1  0  0  0  0
  7 21  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 16  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  3  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152899

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHgAYAAAADSjBgwQHEAbrEABqGAMxNAgQgAuQgKAVYIE4AACASBIAiAAUAAAAHgKAAAEciACMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
JPZPAKXXXZETNO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
302.18550935

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
302.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C1=NC=NN1)NC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(C1=NC=NN1)NC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
95.4

> <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  13  3
5  17  8
5  7  8
6  17  8
6  21  8
7  21  8

$$$$
