68984559
  -OEChem-05102422432D

 41 43  0     0  0  0  0  0  0999 V2000
    8.9282   -3.1315    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.6315    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    1.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    1.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5151    4.1299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    2.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    2.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084    3.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.9415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0606    2.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5944    3.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777    2.7704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507    4.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1317    4.1947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  2  0  0  0  0
  6 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68984559

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
397

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwAQAAAADAzhnhYwhpJIFECoAy1y1ASCiCAvYiAIiKG3rNgPZrqEtTufOSrmxBGaqYf6/D7OIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[3-benzyloxy-4-(difluoromethoxy)phenyl]oxazol-4-yl]methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-4-oxazolyl]methanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-1,3-oxazol-4-yl]methanamine

> <PUBCHEM_IUPAC_NAME>
[2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-1,3-oxazol-4-yl]methanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[4-[bis(fluoranyl)methoxy]-3-phenylmethoxy-phenyl]-1,3-oxazol-4-yl]methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[3-benzoxy-4-(difluoromethoxy)phenyl]oxazol-4-yl]methylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16F2N2O3/c19-18(20)25-15-7-6-13(17-22-14(9-21)11-24-17)8-16(15)23-10-12-4-2-1-3-5-12/h1-8,11,18H,9-10,21H2

> <PUBCHEM_IUPAC_INCHIKEY>
YYVVZHBXKVBNSQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
346.11289870

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16F2N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
346.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC2=C(C=CC(=C2)C3=NC(=CO3)CN)OC(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)COC2=C(C=CC(=C2)C3=NC(=CO3)CN)OC(F)F

> <PUBCHEM_CACTVS_TPSA>
70.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.11289870

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  15  8
13  15  8
16  20  8
16  21  8
17  18  8
20  22  8
21  23  8
22  24  8
23  24  8
4  12  8
4  18  8
6  12  8
6  17  8
8  10  8
8  13  8
9  10  8
9  11  8

$$$$