146152650
  -OEChem-06142410212D

 38 40  0     1  0  0  0  0  0999 V2000
    3.2601   -1.0422    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6843    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -2.9444    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -3.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051    0.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2993    0.0370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -1.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3572    3.2534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880    2.5102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111   -3.2534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403   -1.2502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4712   -1.9933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4494   -2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3482   -0.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6662    2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4583    1.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5072    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6172    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3604    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3114    2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2625    2.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7595   -1.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5157   -2.8421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4277   -2.8208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0633   -2.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5446    0.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779    1.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7600   -0.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    1.6291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876    1.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1058    2.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3262    3.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8718    1.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6515    1.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8522    2.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7 15  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  1  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  6  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  3  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152650

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsYAAAAAAAAAAAAAAGCAAAWAAAAAAAAAAAAAAAAABgAAAHwAcAAAADQjBgxQBEAbYEABrGAMwNggAgAkAAKAhAIE4AACACBIAyAAEAAAEFwKAAAG/FwIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R)-N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>)-<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
(1S,2R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R)-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14F3N5O2/c1-2-3-4-13(21-22-13)5-6-18-10(23)8-7-9(8)11-19-12(20-24-11)14(15,16)17/h1,8-9H,3-7H2,(H,18,23)/t8-,9+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GQMRBMUMVMUCMV-DTWKUNHWSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
341.10995919

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14F3N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
341.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2CC2C3=NC(=NO3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)[C@H]2C[C@H]2C3=NC(=NO3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
92.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.10995919

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  21  8
11  14  5
12  26  6
4  10  8
4  15  8
7  15  8
7  21  8

$$$$
