122214082
  -OEChem-04242409492D

 25 26  0     0  0  0  0  0  0999 V2000
    4.6783    0.9304    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    3.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -3.0779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -3.2841    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.8564   -3.4904    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996   -0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964   -2.0085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897   -2.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2026   -2.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6093   -1.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  3  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
122214082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
419

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAgAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAoAAAADADDmAQwCIAAAADKEiDSCAgCAAAkAAAIiAEACMgIJjKAFRCAMQAkwAEIiYeIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-azidobut-1-ynyl)-1lambda3,2-benziodoxol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-azidobut-1-ynyl)-1lambda3,2-benziodoxol-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-azidobut-1-ynyl)-1&lambda;<SUP>3</SUP>,2-benziodoxol-3-one

> <PUBCHEM_IUPAC_NAME>
1-(4-azidobut-1-ynyl)-1lambda3,2-benziodoxol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-azidobut-1-ynyl)-1lambda3,2-benziodoxol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-azidobut-1-ynyl)-1lambda3,2-benziodoxol-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H8IN3O2/c13-15-14-8-4-3-7-12-10-6-2-1-5-9(10)11(16)17-12/h1-2,5-6H,4,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
ITKZEYJLTXJYBM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
340.96612

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8IN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
341.10

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)OI2C#CCCN=[N+]=[N-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)OI2C#CCCN=[N+]=[N-]

> <PUBCHEM_CACTVS_TPSA>
40.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.96612

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10  13  8
12  13  8
7  8  8
7  9  8
8  10  8
9  12  8

$$$$
