146152912
  -OEChem-06142410222D

 42 44  0     1  0  0  0  0  0999 V2000
    2.9511   -2.7264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   -3.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234    0.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -1.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9025   -0.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8160   -0.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -4.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -4.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -2.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -1.7754    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8479   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0070    0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247   -0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5948    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7758    2.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3636    3.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -4.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -3.9682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -3.9682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -4.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -3.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -2.4743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -1.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -1.2738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188   -0.3704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -0.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946   -1.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1834    1.0386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552    0.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538   -0.9624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819   -0.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0255    0.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1088    1.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574    2.5066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6740    1.7139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7280    4.1803    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 15  2  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 16  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 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  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
 20 41  1  0  0  0  0
 21 22  3  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152912

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsABAAAAAAAAAAAAAGCAAAWAAAAAAAAAAAAAAAAAAAAAAHgQYQAAADCjBwAQBAALAAAJKGAEQEHhAAAAAAAAAAIEIAAAAQBIAgAAUAAAAFgCAAAEciACMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4,4-dioxo-4lambda6-thia-5-azaspiro[2.4]heptan-6-yl)methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[(4,4-dioxo-4lambda6-thia-5-azaspiro[2.4]heptan-6-yl)methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[(4,4-dioxo-4&lambda;<SUP>6</SUP>-thia-5-azaspiro[2.4]heptan-6-yl)methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4,4-dioxo-4lambda6-thia-5-azaspiro[2.4]heptan-6-yl)methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[4,4-bis(oxidanylidene)-4lambda6-thia-5-azaspiro[2.4]heptan-6-yl]methyl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4,4-diketo-4lambda6-thia-5-azaspiro[2.4]heptan-6-yl)methyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20N4O3S/c1-2-3-5-14(17-18-14)6-4-12(19)15-10-11-9-13(7-8-13)22(20,21)16-11/h1,11,16H,3-10H2,(H,15,19)

> <PUBCHEM_IUPAC_INCHIKEY>
PAXACHREGOOXSX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
324.12561169

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
324.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2CC3(CC3)S(=O)(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2CC3(CC3)S(=O)(=O)N2

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.12561169

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
13  14  3

$$$$
