146152617
  -OEChem-06142410212D

 38 39  0     1  0  0  0  0  0999 V2000
    9.3312    1.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    1.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312    0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 27  1  0  0  0  0
 15 20  1  6  0  0  0
 15 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 22  3  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152617

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMYAAAAAAAAAAAAAAEAAAAAAAAAAkAAAAAAAAAAAAAAAAHwAYAAAACBzhgBYBAALABABKGAEQEAoAAAAAAAAAAIFIAAADABYAwAQHAAACNgCSAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R)-N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>)-<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2S,3R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R)-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(trifluoromethyl)-1,4-dioxane-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16F3N3O3/c1-2-3-4-12(18-19-12)5-6-17-11(20)9-10(13(14,15)16)22-8-7-21-9/h1,9-10H,3-8H2,(H,17,20)/t9-,10+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MKKGQBLTSFUPJL-VHSXEESVSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
319.11437587

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16F3N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
319.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2C(OCCO2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)[C@@H]2[C@@H](OCCO2)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
72.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.11437587

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
14  16  6
15  20  6

$$$$
