146152914
  -OEChem-06142410222D

 38 40  0     0  0  0  0  0  0999 V2000
    7.7331   -0.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0911    1.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8613   -1.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0911   -1.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6081    0.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2063    1.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0840   -1.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8380    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 21  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 37  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  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 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 23  3  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  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
 21 36  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAEAAAAAAAAAAsWAAAAAAAAACxgAAAHgAYAAAACAzhkgY99pLIFADqGDd3dA6CiCkxciAB2CFvfJiOZvLEuZ+XOCju1RvY6Cc8iACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-(3-oxo-4<I>H</I>-pyrido[3,2-b][1,4]oxazin-7-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-(3-oxidanylidene-4H-pyrido[3,2-b][1,4]oxazin-7-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-keto-4H-pyrido[3,2-b][1,4]oxazin-7-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15N5O3/c1-2-3-5-15(19-20-15)6-4-12(21)17-10-7-11-14(16-8-10)18-13(22)9-23-11/h1,7-8H,3-6,9H2,(H,17,21)(H,16,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
UUJPXPZJMHIAAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
313.11748936

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
313.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC3=C(NC(=O)CO3)N=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC3=C(NC(=O)CO3)N=C2

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.11748936

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  20  8
17  18  8
18  19  8
8  19  8
8  20  8

$$$$
