6603206
  -OEChem-04252412032D

 50 51  0     0  0  0  0  0  0999 V2000
    7.7942    0.6200    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9405   11.6588    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1602    9.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8512    8.7078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1602    9.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4203    8.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    8.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7162    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0063    5.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048    5.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811    8.8136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5492    7.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   11.6588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 50  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 42  1  0  0  0  0
  9 26  2  0  0  0  0
 10 30  2  0  0  0  0
 11 30  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 28  2  0  0  0  0
 25 45  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6603206

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwBUAAABrAzhng4xtpLQBACpAydycgCCCAQmMAQomIGuXOoMZiqE8RuWOKjm1pGIqleQwCAOABAAEAAIAAAAIAAgABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-N-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-N-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-<I>N</I>-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
4-amino-N-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-N-[2-[[5-bromanyl-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-N-[2-[[5-bromo-2-(4-fluorobenzyl)oxy-benzyl]amino]ethyl]furazan-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19BrFN5O3.ClH/c20-14-3-6-16(28-11-12-1-4-15(21)5-2-12)13(9-14)10-23-7-8-24-19(27)17-18(22)26-29-25-17;/h1-6,9,23H,7-8,10-11H2,(H2,22,26)(H,24,27);1H

> <PUBCHEM_IUPAC_INCHIKEY>
KTUJCALXCDPGHH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
499.04221

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20BrClFN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
500.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1COC2=C(C=C(C=C2)Br)CNCCNC(=O)C3=NON=C3N)F.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1COC2=C(C=C(C=C2)Br)CNCCNC(=O)C3=NON=C3N)F.Cl

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.04221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  8
13  16  8
13  17  8
16  18  8
17  20  8
18  21  8
20  21  8
22  24  8
22  25  8
24  27  8
25  28  8
26  30  8
27  29  8
28  29  8
6  10  8
6  9  8
9  26  8

$$$$