71932
  -OEChem-05042414482D

 42 44  0     1  0  0  0  0  0999 V2000
    5.5116   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9806    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6808    1.2219    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1808    0.3558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    2.1354    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0820    2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    3.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    2.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    3.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    3.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077    4.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    4.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    4.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709    2.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388    1.6214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836    2.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013    3.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    3.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981    2.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    1.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844    3.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8477    2.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433    5.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5066    4.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544    5.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  2  3  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  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 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  CHG  2   2  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
71932

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
406

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAcAAAADCjBmgQ/xJLIAACrAjV3dASCBAEz0gAZyACLdIkKYCLAmbGUIAhgkADYyAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[3-(1-methyl-2-phenyl-ethyl)oxadiazol-3-ium-5-yl]-N-phenyl-carbamimidate

> <PUBCHEM_IUPAC_CAS_NAME>
N-phenyl-N'-[3-(1-phenylpropan-2-yl)-5-oxadiazol-3-iumyl]carbamimidate

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-phenyl-<I>N</I>&apos;-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate

> <PUBCHEM_IUPAC_NAME>
N-phenyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-phenyl-N'-[3-(1-phenylpropan-2-yl)-1,2,3-oxadiazol-3-ium-5-yl]carbamimidate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-[3-(1-methyl-2-phenyl-ethyl)oxadiazol-3-ium-5-yl]-N-phenyl-carbamimidate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N4O2/c1-14(12-15-8-4-2-5-9-15)22-13-17(24-21-22)20-18(23)19-16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H-,19,20,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
OWFUPROYPKGHMH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
322.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)N=C(NC3=CC=CC=C3)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)N=C(NC3=CC=CC=C3)[O-]

> <PUBCHEM_CACTVS_TPSA>
77.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.14297583

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  4  8
11  14  8
12  15  8
13  16  8
15  17  8
16  17  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
3  11  8
3  4  8
5  18  1
7  10  3
9  12  8
9  13  8

$$$$