146137917
  -OEChem-06142410192D

 43 45  0     1  0  0  0  0  0999 V2000
    4.5411    3.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731   -1.7094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -0.8434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    4.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    4.8784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    5.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    2.7906    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6750    1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -3.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    5.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -5.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -1.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950   -1.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    3.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    1.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    1.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -0.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4852   -3.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837   -2.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    1.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    1.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    2.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    3.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    3.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    2.7080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950   -2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -3.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    4.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    6.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -5.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 22  2  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  3  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146137917

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAAABgAAAHgAIAAAACBzhgAYFEAcIFABqGAERNAgQAAsQgIAVQAEIAACCCBIAyAAHAAAIBgKQAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[2-(1,2,4-triazol-1-ylmethyl)-4-morpholinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(1,2,4-triazol-1-ylmethyl)morpholino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N6O2/c1-2-3-5-15(18-19-15)6-4-14(22)20-7-8-23-13(9-20)10-21-12-16-11-17-21/h1,11-13H,3-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
BWETYKRXWYTOGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
316.16477390

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCOC(C2)CN3C=NC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCOC(C2)CN3C=NC=N3

> <PUBCHEM_CACTVS_TPSA>
85

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.16477390

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  18  3
6  20  8
6  7  8
7  22  8
8  20  8
8  22  8

$$$$
