132391327
  -OEChem-06142410192D

 47 48  0     1  0  0  0  0  0999 V2000
    2.0000   -2.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    3.9610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    3.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 37  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  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 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 21  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 25  3  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132391327

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAABAAAAHwAYAAAADCjBmAwzAIPAAADKGiFSEAiCAAAgAAAIiIEIBIgIYDKAkRGUIAhglgCIiAcciICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[2,6-bis(fluoranyl)phenyl]-2-(dimethylamino)ethyl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22F2N4O/c1-4-5-10-18(22-23-18)11-9-16(25)21-12-15(24(2)3)17-13(19)7-6-8-14(17)20/h1,6-8,15H,5,9-12H2,2-3H3,(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
GYSQFWSUKQWSQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
348.17616766

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22F2N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(CNC(=O)CCC1(N=N1)CCC#C)C2=C(C=CC=C2F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(CNC(=O)CCC1(N=N1)CCC#C)C2=C(C=CC=C2F)F

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.17616766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  13  3
16  19  8
16  20  8
19  22  8
20  23  8
22  24  8
23  24  8

$$$$
