49771552
  -OEChem-05112409582D

 39 41  0     0  0  0  0  0  0999 V2000
    6.0349    4.9715    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970    1.5264    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    2.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    0.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    3.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    3.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    4.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    4.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983    2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050    3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647    3.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    3.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    1.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8694    4.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1627    2.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8216    3.5228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 24  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 22  1  0  0  0  0
 16 30  1  0  0  0  0
 17 23  2  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49771552

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwAQAAAADAzBmg4/3JLIFECoArT3fASCiCk/QiAJ2AGrbMmOJjLAvbmNMQhs1gNY6aeY2aOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-[[5-[(2,6-difluorophenyl)methyl]oxazol-2-yl]amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[5-[(2,6-difluorophenyl)methyl]-2-oxazolyl]amino]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 4-[[5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-[[5-[[2,6-bis(fluoranyl)phenyl]methyl]-1,3-oxazol-2-yl]amino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[5-(2,6-difluorobenzyl)oxazol-2-yl]amino]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14F2N2O3/c1-24-17(23)11-5-7-12(8-6-11)22-18-21-10-13(25-18)9-14-15(19)3-2-4-16(14)20/h2-8,10H,9H2,1H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
FRADCESZWTYYNN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
344.09724864

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14F2N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
344.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=C(C=C1)NC2=NC=C(O2)CC3=C(C=CC=C3F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=C(C=C1)NC2=NC=C(O2)CC3=C(C=CC=C3F)F

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.09724864

> <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>
10  15  8
12  16  8
12  17  8
13  18  8
14  19  8
16  22  8
17  23  8
18  21  8
19  21  8
20  22  8
20  23  8
3  10  8
3  11  8
7  11  8
7  15  8
9  13  8
9  14  8

$$$$