146152603
  -OEChem-06142410212D

 38 39  0     0  0  0  0  0  0999 V2000
    6.7250   -5.5944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520   -5.1461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -1.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -3.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -0.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    1.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    1.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2767   -3.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179   -4.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495    4.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    4.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069   -1.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -2.2142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -1.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496   -3.2142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -3.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349    0.8698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286    1.6397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386   -4.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323   -3.4135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    0.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707    3.4225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    2.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202   -0.3808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574   -5.4862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    2.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    3.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    5.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  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 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  3  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152603

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoYAAAAAAAAAAAAAAEABYAAAAAAAAAAAAAAAAAAAAAAAAHwAYAAAADQjBgBQBAAPAAABKGAEQEAgAAAAAAAAAAIEIAAAAAAoAwAAEAAAAFgCAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2,2-difluoroethyl)azetidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-1-(2,2-difluoroethyl)-3-azetidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2,2-difluoroethyl)azetidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2,2-difluoroethyl)azetidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,2-bis(fluoranyl)ethyl]-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]azetidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2,2-difluoroethyl)azetidine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18F2N4O/c1-2-3-4-13(17-18-13)5-6-16-12(20)10-7-19(8-10)9-11(14)15/h1,10-11H,3-9H2,(H,16,20)

> <PUBCHEM_IUPAC_INCHIKEY>
APKLEHSPFDKAFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
284.14486753

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18F2N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
284.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2CN(C2)CC(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2CN(C2)CC(F)F

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.14486753

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$
