165640300
  -OEChem-04242409472D

 22 23  0     0  0  0  0  0  0999 V2000
    2.8660   -0.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    3.9930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    3.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    4.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  3  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
165640300

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
253

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAADAzhmAYwBoIABADgGyBiBAACCAAgIAAIiAA2CJgMJqKEsRuCOCCkwBEIqAeQwIAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-prop-2-ynoxyphenyl)-2H-azirine

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-prop-2-ynoxyphenyl)-2H-azirine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-prop-2-ynoxyphenyl)-2<I>H</I>-azirine

> <PUBCHEM_IUPAC_NAME>
3-(4-prop-2-ynoxyphenyl)-2H-azirine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-prop-2-ynoxyphenyl)-2H-azirine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-propargyloxyphenyl)-2H-azirine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9NO/c1-2-7-13-10-5-3-9(4-6-10)11-8-12-11/h1,3-6H,7-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
QDMVCUAYFOASAL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
171.068413911

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9NO

> <PUBCHEM_MOLECULAR_WEIGHT>
171.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCOC1=CC=C(C=C1)C2=NC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCOC1=CC=C(C=C1)C2=NC2

> <PUBCHEM_CACTVS_TPSA>
21.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
171.068413911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
5  6  8
5  7  8
6  9  8
7  10  8
8  10  8
8  9  8

$$$$
