167775418
  -OEChem-06142410242D

 41 43  0     1  0  0  0  0  0999 V2000
    7.1279   -3.5600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369   -4.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369   -2.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.0600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5981   -4.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5443   -2.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443   -4.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880   -2.2148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880   -4.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817   -2.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933   -2.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933   -4.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817   -4.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  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 23  1  6  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 11 25  1  0  0  0  0
 11 26  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
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  3  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167775418

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAEAAAASAAAAAsAAAAAAAAAFgAAAAAHgQIAAAACDzlwAaBAAMABApKGAEQEHhAAAAAABAAAAEIAAACABIggAAHAAAABgCwAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl]-3-(3-but-3-ynyl-3-diazirinyl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(4<I>a</I><I>R</I>,7<I>a</I><I>S</I>)-6,6-dioxo-2,3,4<I>a</I>,5,7,7<I>a</I>-hexahydrothieno[3,4-b][1,4]oxazin-4-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(4aR,7aS)-6,6-bis(oxidanylidene)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(4aR,7aS)-6,6-diketo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl]-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19N3O4S/c1-2-3-5-14(15-16-14)6-4-13(18)17-7-8-21-12-10-22(19,20)9-11(12)17/h1,11-12H,3-10H2/t11-,12+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GQQWKFWYHQGAME-NWDGAFQWSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
325.10962727

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
325.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCOC3C2CS(=O)(=O)C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCO[C@H]3[C@@H]2CS(=O)(=O)C3

> <PUBCHEM_CACTVS_TPSA>
96.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.10962727

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  24  6
9  23  6

$$$$
