146149814
  -OEChem-06142410202D

 42 44  0     0  0  0  0  0  0999 V2000
    8.5991   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.0950    0.0000 O   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
    5.6350   -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
   10.3312   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0950    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
    3.4030    1.0950    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
    9.4651   -0.4050    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
    9.4651    0.5950    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
   11.1972   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.4050    0.0000 C   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
    5.6025    0.0699    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
    4.0569   -0.9876    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
    7.2656   -1.3800    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
    4.4810    1.1776    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
    2.0000    1.9050    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
   11.7341   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  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 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  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 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  3  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149814

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABwAAAHgAYAAAACAzBlgQ9hpLIFADqGTV3VAyCiCQ3ciAI2IG/fMgOZmrE8TqfOKik1hHYqMeQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-phenoxy-pyrazine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-5-phenoxy-2-pyrazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-phenoxypyrazine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-phenoxypyrazine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-5-phenoxy-pyrazine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-phenoxy-pyrazinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N5O2/c1-2-3-9-18(22-23-18)10-11-19-17(24)15-12-21-16(13-20-15)25-14-7-5-4-6-8-14/h1,4-8,12-13H,3,9-11H2,(H,19,24)

> <PUBCHEM_IUPAC_INCHIKEY>
UUXWZPBGRWVQTA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
335.13822480

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CN=C(C=N2)OC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CN=C(C=N2)OC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
88.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.13822480

> <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>
15  17  8
18  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
6  15  8
6  19  8
7  17  8
7  18  8

$$$$
