167873089
  -OEChem-06142410252D

 47 50  0     0  0  0  0  0  0999 V2000
   16.7270   -0.0950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4541    1.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4541   -1.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7270   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2270    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2270   -0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2270    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2270   -0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7270   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9170    1.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9170   -1.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5370    1.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5370   -1.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 39  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
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 17 22  1  0  0  0  0
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 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  2  0  0  0  0
 26 44  1  0  0  0  0
 27 47  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167873089

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
789

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAEAAAAWAAAAAwYAAAAAAAAFgBQAAAHwAYAAAADAjBmAwxwIPAAADKGiVSUAiCAAAlAgAIiIEIZMgIIDLA1ZGEIQhgliDIyYcdi8COwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-fluorophenyl)-1,3-dioxo-isoindoline-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxo-5-isoindolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(4-fluorophenyl)-1,3-bis(oxidanylidene)isoindole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-fluorophenyl)-1,3-diketo-isoindoline-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17FN4O3/c1-2-3-10-22(25-26-22)11-12-24-19(28)14-4-9-17-18(13-14)21(30)27(20(17)29)16-7-5-15(23)6-8-16/h1,4-9,13H,3,10-12H2,(H,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
OPBHCUPWLXJSTO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
404.12846858

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17FN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
404.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC3=C(C=C2)C(=O)N(C3=O)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC3=C(C=C2)C(=O)N(C3=O)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
91.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.12846858

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
15  17  8
15  18  8
16  18  8
16  21  8
17  22  8
21  22  8
24  25  8
24  26  8
25  28  8
26  29  8
28  30  8
29  30  8

$$$$
