166416790
  -OEChem-06142410242D

 36 38  0     0  0  0  0  0  0999 V2000
    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
    7.7331   -3.6377    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
    3.4030    2.8623    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
    8.5991   -2.1377    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
    8.5991   -3.1377    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
    2.5369    3.3623    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
   10.3991   -3.1585    0.0000 C   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
    5.7890    0.7797    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
    4.7365    3.3373    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
    7.0791    1.4449    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
    4.6675    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
    6.3301   -3.4477    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
   10.9349   -1.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349   -3.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  2  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 18  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  3  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166416790

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAEAAAAAAAAAAsWAAAAAAAAACx+AAAHgAYAAAADAjBnwQ98L7IEADqGzd3dAiCgC01EqAJ2KE4dNiIaPrA3JGUIYholgLIyecUAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]pyrido[2,3-b]pyrazine-8-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-8-pyrido[2,3-b]pyrazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]pyrido[2,3-b]pyrazine-8-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]pyrido[2,3-b]pyrazine-8-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]pyrido[2,3-b]pyrazine-8-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]pyrido[2,3-b]pyrazine-8-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N6O/c1-2-3-5-15(20-21-15)6-8-19-14(22)11-4-7-17-13-12(11)16-9-10-18-13/h1,4,7,9-10H,3,5-6,8H2,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
ALWVNDCCVDFJKL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
294.12290909

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
294.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C3C(=NC=C2)N=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C3C(=NC=C2)N=CC=N3

> <PUBCHEM_CACTVS_TPSA>
92.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.12290909

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  16  8
15  17  8
16  18  8
17  19  8
21  22  8
5  16  8
5  21  8
6  18  8
6  19  8
7  18  8
7  22  8

$$$$
