146142383
  -OEChem-06142410192D

 40 41  0     1  0  0  0  0  0999 V2000
    5.1261   -1.8266    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -3.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -3.5587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491    0.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035    3.1519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1170    3.5587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.3462    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0125    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0070    2.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4137    1.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4083    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4028    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    0.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -1.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -0.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    0.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    0.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    1.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819    1.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011    2.4557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729    2.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6086    2.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9637    3.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    1.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -2.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8122    1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4570    0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0194    1.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 23  3  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146142383

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
558

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsYAAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAAAAAAAHwAYAAAACCjBgBQBAAPAAABKGAEQEAgAAAAAAAAAAIEIAAAAQBoAwAAUAAAAFgCAAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)-3-pyrrolidinyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[5-oxidanylidene-1-[2,2,2-tris(fluoranyl)ethyl]pyrrolidin-3-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-keto-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17F3N4O2/c1-2-3-5-13(19-20-13)6-4-11(22)18-10-7-12(23)21(8-10)9-14(15,16)17/h1,10H,3-9H2,(H,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
DMRCPOBYUQIMFL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
330.13036028

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17F3N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
330.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2CC(=O)N(C2)CC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2CC(=O)N(C2)CC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
74.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.13036028

> <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>
10  7  3

$$$$
