146149810
  -OEChem-06142410202D

 43 45  0     0  0  0  0  0  0999 V2000
    6.0010    3.6377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -3.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -2.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    1.6030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    3.6723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    3.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -3.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -3.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -0.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511    1.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7990    1.3014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5753    2.1493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5753    3.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7990    3.9739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511    4.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  2  0  0  0  0
  7 17  1  0  0  0  0
  7 22  2  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 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 23  3  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAACx8AAAHwAYAAAADAjBngwzwLLIEADqGyVyVAiCgCQlEiAAmKE4dNgIYPrA1ZGUIYhglgDIyccciACOAAAAQAACACAAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-fluoro-2,3-dimethyl-quinoxaline-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-7-fluoro-2,3-dimethyl-5-quinoxalinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-7-fluoranyl-2,3-dimethyl-quinoxaline-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-fluoro-2,3-dimethyl-quinoxaline-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18FN5O/c1-4-5-6-18(23-24-18)7-8-20-17(25)14-9-13(19)10-15-16(14)22-12(3)11(2)21-15/h1,9-10H,5-8H2,2-3H3,(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
QXVMCYOIWCYPNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
339.14953838

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18FN5O

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC(=CC(=C2N=C1C)C(=O)NCCC3(N=N3)CCC#C)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC(=CC(=C2N=C1C)C(=O)NCCC3(N=N3)CCC#C)F

> <PUBCHEM_CACTVS_TPSA>
79.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.14953838

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
14  18  8
16  17  8
17  19  8
18  21  8
19  21  8
20  22  8
6  16  8
6  20  8
7  17  8
7  22  8

$$$$
