146152625
  -OEChem-06142410212D

 45 47  0     1  0  0  0  0  0999 V2000
    8.5991   -2.7220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991   -2.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991   -3.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7220    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    0.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.6440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9651   -4.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651   -4.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0728   -4.6986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5477   -3.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3825   -3.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8575   -4.6986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432   -3.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -2.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -1.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432   -1.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -1.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.8857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    3.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    3.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  3  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152625

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
661

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsABAAAAAAAAAAAAAGCAAAAAAAAAsAAAAAAAAAAAAAAAAHgQYQAAADAjBwAQBAALAAAJKGAEQEHhAAAAAAAAAAICIAAAAQAIAwCAUAAAAFgCAAAEQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4,4-dioxo-4lambda6-thia-5-azaspiro[2.5]octan-5-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(4,4-dioxo-4lambda6-thia-5-azaspiro[2.5]octan-5-yl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4,4-dioxo-4&lambda;<SUP>6</SUP>-thia-5-azaspiro[2.5]octan-5-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4,4-dioxo-4lambda6-thia-5-azaspiro[2.5]octan-5-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4,4-bis(oxidanylidene)-4lambda6-thia-5-azaspiro[2.5]octan-5-yl]-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4,4-diketo-4lambda6-thia-5-azaspiro[2.5]octan-5-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22N4O3S/c1-2-3-6-15(17-18-15)9-10-16-13(20)12-19-11-4-5-14(7-8-14)23(19,21)22/h1H,3-12H2,(H,16,20)

> <PUBCHEM_IUPAC_INCHIKEY>
GEZZDDNCIAJOAS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
338.14126175

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)CN2CCCC3(S2(=O)=O)CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)CN2CCCC3(S2(=O)=O)CC3

> <PUBCHEM_CACTVS_TPSA>
99.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.14126175

> <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

$$$$
