146152975
  -OEChem-06142410232D

 47 48  0     1  0  0  0  0  0999 V2000
    4.3660    4.0600    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.3660    5.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -0.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    2.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    1.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    4.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    5.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    4.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    3.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441    1.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    2.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    3.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441    4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -0.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -1.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    0.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441    1.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -2.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7087   -1.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -1.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -2.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 18  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  3  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152975

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAEAAAAAAAAAAsAAAAAAAAAAAAAAAAHgQIAAAADAjFwASDAAMAAApKGAEQEEhAAAAAABAAAAEIAAAAABIggAAEAAAABgCgAAEciACKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-(2,2-diethyl-1-oxidanylidene-1,4-thiazinan-4-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-keto-1,4-thiazinan-4-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H25N3O2S/c1-4-7-9-16(17-18-16)10-8-14(20)19-11-12-22(21)15(5-2,6-3)13-19/h1H,5-13H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZROAWHFSIHWXTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
323.16674822

> <PUBCHEM_MOLECULAR_FORMULA>
C16H25N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
323.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(CN(CCS1=O)C(=O)CCC2(N=N2)CCC#C)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(CN(CCS1=O)C(=O)CCC2(N=N2)CCC#C)CC

> <PUBCHEM_CACTVS_TPSA>
81.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.16674822

> <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>
1  12  3

$$$$
