146149823
  -OEChem-06142410202D

 46 47  0     1  0  0  0  0  0999 V2000
    3.0000   -2.8100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5981    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -4.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -3.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -3.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -4.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -5.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -5.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -5.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -5.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    1.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    2.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    3.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    3.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    2.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.8100    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  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
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 11 28  1  0  0  0  0
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 12 20  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
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 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  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 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  3  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149823

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAEAAAAAAAAAAkAAAAAAAAAAAAAAAAHgQYAAAACAjlwAaDAALABApKGAEQEHhAAAAAABAAAIEIAAAAAAIgwAAGAAAEFgCgAAGQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-tetrahydropyran-4-ylsulfonyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(4-oxanylsulfonyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-ylsulfonyl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-ylsulfonyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(oxan-4-ylsulfonyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-tetrahydropyran-4-ylsulfonyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H23N3O4S/c1-3-4-7-15(17-18-15)8-9-16-14(19)12(2)23(20,21)13-5-10-22-11-6-13/h1,12-13H,4-11H2,2H3,(H,16,19)

> <PUBCHEM_IUPAC_INCHIKEY>
MNPJABVRPZCGEL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
341.14092740

> <PUBCHEM_MOLECULAR_FORMULA>
C15H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
341.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NCCC1(N=N1)CCC#C)S(=O)(=O)C2CCOCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NCCC1(N=N1)CCC#C)S(=O)(=O)C2CCOCC2

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.14092740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  20  3

$$$$
