44246753
  -OEChem-05102416152D

 50 50  0     0  0  0  0  0  0999 V2000
    7.4651    0.6200    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737   10.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   10.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077   11.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    9.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5697    6.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787    5.2133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    6.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0478    5.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077   10.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   10.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1142    7.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3562    7.4121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4627    5.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5494    6.3208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089    7.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    3.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6107   10.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   10.6021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 26  1  0  0  0  0
  3 49  1  0  0  0  0
  4 27  1  0  0  0  0
  4 50  1  0  0  0  0
  5 26  2  0  0  0  0
  6 27  2  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 44  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 20  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 25  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44246753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAEAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgBYCAABrAzhmAYzDoLiBgCoAyDyLAISCAEgIAQNiIB+CLiNZqKEORqSOCC02BMJqheAwKAOABAAEAAIAAAAIAAgABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-1-(5-bromo-2-butoxy-phenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;oxalic acid

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-1-(5-bromo-2-butoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;oxalic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-1-(5-bromo-2-butoxyphenyl)ethylideneamino]-4,5-dihydro-1<I>H</I>-imidazol-2-amine;oxalic acid

> <PUBCHEM_IUPAC_NAME>
N-[(E)-1-(5-bromo-2-butoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;oxalic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-1-(5-bromanyl-2-butoxy-phenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;ethanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(E)-1-(5-bromo-2-butoxy-phenyl)ethylideneamino]-(2-imidazolin-2-yl)amine;oxalic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21BrN4O.C2H2O4/c1-3-4-9-21-14-6-5-12(16)10-13(14)11(2)19-20-15-17-7-8-18-15;3-1(4)2(5)6/h5-6,10H,3-4,7-9H2,1-2H3,(H2,17,18,20);(H,3,4)(H,5,6)/b19-11+;

> <PUBCHEM_IUPAC_INCHIKEY>
BULHNXRMCMUYQG-YLFUTEQJSA-N

> <PUBCHEM_EXACT_MASS>
442.08518

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23BrN4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
443.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC1=C(C=C(C=C1)Br)C(=NNC2=NCCN2)C.C(=O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC1=C(C=C(C=C1)Br)/C(=N/NC2=NCCN2)/C.C(=O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.08518

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
15  16  8
15  21  8
16  22  8
21  23  8
22  24  8
23  24  8

$$$$