750955
  -OEChem-05211321232D

 47 49  0     1  0  0  0  0  0999 V2000
    3.6215   -0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    1.7081    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9305   -0.9655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -0.9655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    3.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813    3.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    2.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -2.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -3.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -3.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -4.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -4.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -4.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    1.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    1.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    3.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    3.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169    2.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349    1.4278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7009    1.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5638    2.4309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797    2.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    3.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765    3.6906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    0.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233    1.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    3.4704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    2.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    4.9504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    5.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185   -2.7433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244   -2.7433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185   -4.3633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244   -4.3633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -5.1733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 18 42  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 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
750955

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAEAAAADIjBmwQzEIcYEACpAiNyNgCCgAkgAKApiCC4BJiKaKKAmTGUIAhghQKYiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-2-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-N-(phenylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-propanamine

> <PUBCHEM_IUPAC_NAME>
N-benzyl-2-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-N-(phenylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-tert-butyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O/c1-20(2,3)23(14-16-10-6-4-7-11-16)15-18-21-19(22-24-18)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
QUTZYHCYYKOUGT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
321.184112

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
321.41612

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)N(CC1=CC=CC=C1)CC2=NC(=NO2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)N(CC1=CC=CC=C1)CC2=NC(=NO2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
42.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.184112

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1  12  8
1  4  8
11  13  8
11  14  8
13  15  8
14  16  8
15  18  8
16  18  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
3  12  8
3  17  8
4  17  8

$$$$