146149830
  -OEChem-06142410202D

 45 47  0     0  0  0  0  0  0999 V2000
    3.1200   -2.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    1.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746   -0.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7861   -2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8351   -1.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618    0.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782   -1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9091   -0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5564   -0.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6145    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8654    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8435    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8217    0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966   -0.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -0.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -0.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -0.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4349    0.0043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6768    0.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -2.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966   -1.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -1.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -2.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5780   -1.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703   -0.9458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051   -0.8607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.1070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8437    0.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2514    0.1778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    0.8006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888    1.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916    2.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4281    0.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 39  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  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
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  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 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  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
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  3  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149830

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAEAAAASAAAAAkAAAAAAAAAAABgAAAHgAYCAAADEzhmAYxBILABkDKGqlSkAqCCAAkIAAIiIFODMgNJj6M9BuGWWjn9hGLuYf/7DTOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-hydroxytetrahydropyran-4-yl)furan-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(4-hydroxy-4-oxanyl)-3-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-hydroxyoxan-4-yl)furan-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-hydroxyoxan-4-yl)furan-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(4-oxidanyloxan-4-yl)furan-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-hydroxytetrahydropyran-4-yl)-3-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N3O4/c1-2-3-5-17(19-20-17)6-9-18-15(21)13-4-10-24-14(13)16(22)7-11-23-12-8-16/h1,4,10,22H,3,5-9,11-12H2,(H,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
AGWQNMQCZWUTCI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
331.15320616

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
331.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C(OC=C2)C3(CCOCC3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C(OC=C2)C3(CCOCC3)O

> <PUBCHEM_CACTVS_TPSA>
96.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.15320616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
12  18  8
18  21  8
21  22  8
3  12  8
3  22  8

$$$$
