167820587
  -OEChem-06142410242D

 56 59  0     1  0  0  0  0  0999 V2000
   10.0815   -1.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9294    0.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    0.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3416   -0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1715    1.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159    3.0906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    3.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8416   -1.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6506   -2.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0326   -2.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6506   -1.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3416   -3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3416   -3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0326   -1.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7538    0.3894    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3416   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1606    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7593    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5728    2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5783    2.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770    0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    1.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    2.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    2.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2170   -2.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9606   -2.0094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7226   -2.0094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4662   -2.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9606   -1.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2170   -1.1185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2768   -4.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9481   -3.6262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7352   -3.6262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4064   -4.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5017   -0.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6746    0.9562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5913    1.7489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2020    0.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9302   -0.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1300    2.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4019    2.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6215    2.6259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9767    2.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465    2.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183    2.3943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    1.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    3.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    2.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    0.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    1.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3 21  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 23  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  3  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167820587

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
753

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAeIAAAAsAAAAAAAAAAAAAAAAHgAIAAAADijBgAQBAAMAAABKGAEQEAgAAAAAAAAAAAEIAAAAQBIAgAAUAAAABiCAAAEdiACPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-piperidyl]-2-azaspiro[4.4]nonane-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-[3-(3-but-3-ynyl-3-diazirinyl)-1-oxopropyl]-3-piperidinyl]-2-azaspiro[4.4]nonane-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-2-azaspiro[4.4]nonane-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-2-azaspiro[4.4]nonane-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-[3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanoyl]piperidin-3-yl]-2-azaspiro[4.4]nonane-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-piperidyl]-2-azaspiro[4.4]nonane-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28N4O3/c1-2-3-11-21(22-23-21)12-8-17(26)24-13-6-7-16(15-24)25-18(27)14-20(19(25)28)9-4-5-10-20/h1,16H,3-15H2

> <PUBCHEM_IUPAC_INCHIKEY>
DLBVPRSISMGBCO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
384.21614077

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
384.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCC(C2)N3C(=O)CC4(C3=O)CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCC(C2)N3C(=O)CC4(C3=O)CCCC4

> <PUBCHEM_CACTVS_TPSA>
82.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.21614077

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
15  4  3

$$$$
