146153017
  -OEChem-06142410232D

 44 46  0     1  0  0  0  0  0999 V2000
    2.6340   -3.7430    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -5.2430    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -3.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -2.7430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5981   -1.8770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5981   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -4.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -4.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -5.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -5.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -5.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191   -2.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585   -1.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807   -2.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057   -1.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -0.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    1.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -3.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    3.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    2.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -5.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -5.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    2.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    3.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -6.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -4.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  9  5  1  6  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  6  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  3  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAGCAAAAAAAAAwAAAAAAAAAAABAAAAHwAYAAAADSzBmBYxBoLABADKGiFSEAgCCAAgIAAIiIEOCIgMJjKEsRuEMCAk1hGIqAe82OKOgAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1R,2S)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[(1R,2S)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[(1<I>R</I>,2<I>S</I>)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1R,2S)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1R,2S)-2-[2-[bis(fluoranyl)methoxy]phenyl]cyclopropyl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1R,2S)-2-[2-(difluoromethoxy)phenyl]cyclopropyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19F2N3O2/c1-2-3-9-18(22-23-18)10-8-16(24)21-14-11-13(14)12-6-4-5-7-15(12)25-17(19)20/h1,4-7,13-14,17H,3,8-11H2,(H,21,24)/t13-,14+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MDKNBDIOFWMPQZ-UONOGXRCSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
347.14453318

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19F2N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
347.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2CC2C3=CC=CC=C3OC(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N[C@@H]2C[C@H]2C3=CC=CC=C3OC(F)F

> <PUBCHEM_CACTVS_TPSA>
63

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.14453318

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  15  8
11  17  8
15  19  8
17  20  8
19  21  8
20  21  8
9  5  6
8  26  6

$$$$
