3237720
  -OEChem-05062403242D

 47 49  0     1  0  0  0  0  0999 V2000
   11.9242    2.0994    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    0.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    0.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2993    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6565    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2778    2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6350    0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9457    1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -1.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -2.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.8135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.7655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136   -0.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9896    1.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3963    1.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8853    2.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4639    0.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704    3.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0491    0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  2  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  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 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3237720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
443

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBwAAAHwAUAAAADwzBngwyhJLQAACpA6VyUgCCAAAmIAAomKGsTNoIZjqAlZOUMYhmhhiIyUe/yPCPgAAAAAAAAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-<I>tert</I>-butyl-<I>N</I>-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-tert-butyl-N-(4-fluorobenzyl)-4,5,6,7-tetrahydroindoxazene-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23FN2O2/c1-19(2,3)13-6-9-16-15(10-13)17(22-24-16)18(23)21-11-12-4-7-14(20)8-5-12/h4-5,7-8,13H,6,9-11H2,1-3H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
XPSGCFSWDPKUMC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
330.17435614

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23FN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1CCC2=C(C1)C(=NO2)C(=O)NCC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1CCC2=C(C1)C(=NO2)C(=O)NCC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.17435614

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
11  16  8
19  20  8
19  21  8
2  15  8
2  4  8
20  22  8
21  23  8
22  24  8
23  24  8
4  16  8
6  7  3

$$$$