146152610
  -OEChem-06142410212D

 44 46  0     1  0  0  0  0  0999 V2000
    4.6660   -3.2220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -4.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -4.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6301    3.6440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1301    2.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9962    3.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    3.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    1.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    1.8857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    3.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    3.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -3.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    1.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -1.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    2.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    2.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    4.0880    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 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 19  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  3  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAEAAAAAAAAAA0QAAAAAAAAACRAAAAHgQYAAAACBzl0AaxB4LABArKGCFSEHhCCAAgKBAIiJsOCIgMJjak8RqGOCCm9hGoqAeQQAAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiin-2-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiin-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4,4-dioxo-2,3-dihydro-1,4&lambda;<SUP>6</SUP>-benzoxathiin-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiin-2-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4,4-bis(oxidanylidene)-2,3-dihydro-1,4lambda6-benzoxathiin-2-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-2,3-dihydro-1,4lambda6-benzoxathiin-2-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O4S/c1-2-3-8-17(19-20-17)9-10-18-16(21)11-13-12-25(22,23)15-7-5-4-6-14(15)24-13/h1,4-7,13H,3,8-12H2,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
MUGQUYBENGAMHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
361.10962727

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)CC2CS(=O)(=O)C3=CC=CC=C3O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)CC2CS(=O)(=O)C3=CC=CC=C3O2

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.10962727

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  15  3
16  17  8
16  20  8
17  21  8
20  22  8
21  23  8
22  23  8

$$$$
