92892
  -OEChem-06302404482D

 28 29  0     0  0  0  0  0  0999 V2000
    4.5981   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92892

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
177

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADAyhmAIwxoBABACAAiRCQACCCAAgIgAIiAAGbIgMJiKEsZuCOCDm0BkI6AeQ0CEOAAAAAgAAAAAAAAAEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-benzyloxyaniline

> <PUBCHEM_IUPAC_CAS_NAME>
3-phenylmethoxyaniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-phenylmethoxyaniline

> <PUBCHEM_IUPAC_NAME>
3-phenylmethoxyaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-phenylmethoxyaniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-benzoxyphenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13NO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10,14H2

> <PUBCHEM_IUPAC_INCHIKEY>
IGPFOKFDBICQMC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
199.099714038

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13NO

> <PUBCHEM_MOLECULAR_WEIGHT>
199.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC2=CC=CC(=C2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)COC2=CC=CC(=C2)N

> <PUBCHEM_CACTVS_TPSA>
35.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.099714038

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  14  8
11  14  8
12  15  8
13  15  8
4  6  8
4  7  8
5  10  8
5  8  8
6  12  8
7  13  8
8  9  8
9  11  8

$$$$
