647659
  -OEChem-04232414392D

 49 51  0     0  0  0  0  0  0999 V2000
    7.3286   -5.1920    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871   -0.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5151   -3.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -1.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9073   -0.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052   -0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084   -2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562   -0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463   -5.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450   -4.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518   -5.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.9791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777   -2.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5944   -2.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    5.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    6.4334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.4334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -3.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -6.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -4.8136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -6.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  2  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
647659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwAQAAAADAzhng4yhpLIFEC4ByVyVAYiiCArcCAIiIHf2IkP5iLEsT+fOCKk1hHaqAeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-fluorophenoxy)methyl]oxazole-4-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-fluorophenoxy)methyl]-4-oxazolecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile

> <PUBCHEM_IUPAC_NAME>
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-fluoranylphenoxy)methyl]-1,3-oxazole-4-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-fluorophenoxy)methyl]-5-(homoveratrylamino)oxazole-4-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20FN3O4/c1-26-18-8-7-14(11-19(18)27-2)9-10-24-21-16(12-23)25-20(29-21)13-28-17-6-4-3-5-15(17)22/h3-8,11,24H,9-10,13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VZRIPUUFFWSBSB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
397.14378429

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20FN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
397.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CCNC2=C(N=C(O2)COC3=CC=CC=C3F)C#N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CCNC2=C(N=C(O2)COC3=CC=CC=C3F)C#N)OC

> <PUBCHEM_CACTVS_TPSA>
89.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.14378429

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  12  8
11  13  8
12  15  8
13  17  8
14  18  8
15  16  8
16  17  8
2  14  8
2  19  8
21  25  8
21  26  8
25  27  8
26  28  8
27  29  8
28  29  8
7  18  8
7  19  8

$$$$