9620303
  -OEChem-04192404222D

 54 57  0     0  0  0  0  0  0999 V2000
    7.6849    1.5021    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    2.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208   -6.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -1.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -2.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548   -2.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -5.0857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -6.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -4.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    4.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    5.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    6.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789    6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    5.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    4.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    5.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -4.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -5.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0310    2.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4295    3.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4159    4.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5717    3.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    6.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5717    6.6567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4159    5.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0207    4.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0207    5.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499   -0.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -0.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    0.5271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    0.5271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898   -1.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    2.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    1.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    0.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548   -2.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -3.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318   -4.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  2  0  0  0  0
  6 31  2  0  0  0  0
  7 31  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 32  2  0  0  0  0
  9 33  2  0  0  0  0
 10 33  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 22  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 23  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 30  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9620303

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
683

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAEAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAADB1AAAHgBcAAABrAzhngYzttBQBAChAzZjYgCCCAQgMAQomAAm3LoNZqKEcRqCOCKkwJEKqheAwPAOoAADEIAQRABAAAYhACCIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-N'-[(E)-[3-bromo-5-ethoxy-4-(1-naphthylmethoxy)phenyl]methyleneamino]-1,2,5-oxadiazole-3-carboxamidine

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-N'-[(E)-[3-bromo-5-ethoxy-4-(1-naphthalenylmethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-<I>N</I>&apos;-[(<I>E</I>)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

> <PUBCHEM_IUPAC_NAME>
4-amino-N'-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-N'-[(E)-[3-bromanyl-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-N'-[(E)-[3-bromo-5-ethoxy-4-(1-naphthylmethoxy)benzylidene]amino]furazan-3-carboxamidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21BrN6O3/c1-2-31-19-11-14(12-27-28-22(25)20-23(26)30-33-29-20)10-18(24)21(19)32-13-16-8-5-7-15-6-3-4-9-17(15)16/h3-12H,2,13H2,1H3,(H2,25,28)(H2,26,30)/b27-12+

> <PUBCHEM_IUPAC_INCHIKEY>
TVXDYAQKPKQXHU-KKMKTNMSSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
508.08585

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21BrN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
509.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C(=CC(=C1)C=NN=C(C2=NON=C2N)N)Br)OCC3=CC=CC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C(=CC(=C1)/C=N/N=C(/C2=NON=C2N)\N)Br)OCC3=CC=CC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
508.08585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  12  8
11  15  8
12  13  8
12  16  8
13  17  8
13  18  8
15  19  8
16  22  8
17  19  8
18  23  8
20  21  8
20  24  8
21  25  8
22  23  8
24  27  8
25  26  8
26  27  8
32  33  8
4  8  8
4  9  8
8  32  8
9  33  8

$$$$