146152698
  -OEChem-06142410212D

 42 44  0     1  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
   13.8613    0.9961    0.0000 O   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
    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
   12.0911   -1.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -0.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4720    0.0000 C   0  0  3  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
    9.4651   -0.5280    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
    6.0010    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0280    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
   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
    7.7331    0.4720    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
   12.0911    1.0066    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
    3.4030   -1.0280    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
    9.4651    1.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -0.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.4469    0.0000 H   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
    9.9326   -1.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -1.5030    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
    8.5991    1.5920    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
   12.0840    1.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5329   -0.8609    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 18  2  0  0  0  0
  2 21  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  3 37  1  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  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 22 23  3  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152698

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
661

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAAAAAAAwQAAAAAAAAACAAAAAHgAYAAAADCjBgAQBAALiAADqGyFyEAiQAAAgAAASCIE4AFgAABIAgQAEAAAAngCIAQMciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-(3-oxo-5,6,7,8-tetrahydro-2<I>H</I>-cinnolin-6-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-(3-oxidanylidene-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-keto-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N5O2/c1-2-3-7-16(20-21-16)8-6-14(22)17-12-4-5-13-11(9-12)10-15(23)19-18-13/h1,10,12H,3-9H2,(H,17,22)(H,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
UZVFGXJZTPDCRO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
313.15387487

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
313.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2CCC3=NNC(=O)C=C3C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2CCC3=NNC(=O)C=C3C2

> <PUBCHEM_CACTVS_TPSA>
95.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.15387487

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
16  17  8
16  20  8
20  21  8
8  3  3
6  17  8
6  7  8
7  21  8

$$$$
