431238
  -OEChem-04242409012D

 20 21  0     0  0  0  0  0  0999 V2000
    2.8660   -2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    2.4710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    3.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.2200    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 12  1  0  0  0  0
  4 13  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 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
431238

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
168

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAADAzBmAYyBoIABACgAyBiBAACCAAgIAAIiAA2CJgMJqKEsRuAMCAkwBEIqAeQwIAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-methoxyphenyl)-2H-azirine

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-methoxyphenyl)-2H-azirine

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

> <PUBCHEM_IUPAC_NAME>
3-(4-methoxyphenyl)-2H-azirine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methoxyphenyl)-2H-azirine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9NO/c1-11-8-4-2-7(3-5-8)9-6-10-9/h2-5H,6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VCGKHYBNHSSOHT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
147.068413911

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9NO

> <PUBCHEM_MOLECULAR_WEIGHT>
147.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=NC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=NC2

> <PUBCHEM_CACTVS_TPSA>
21.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
147.068413911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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

$$$$
