24747080
  -OEChem-05052400232D

 46 46  0     0  0  0  0  0  0999 V2000
    1.4030    3.6200    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    7.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    8.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    9.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    6.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    8.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    3.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5072    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7030    7.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    7.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 45  1  0  0  0  0
  5 26  1  0  0  0  0
  5 46  1  0  0  0  0
  6 25  2  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24747080

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
349

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgBQCAABrATBmAYyDoLABgCIAiDSCAKCCAAgIAQIiIBOjKgNJiKEsRuEMCpmwBGLqhewwDAOAAABAAAIwAAAAAIAABGAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;oxalic acid

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;oxalic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;oxalic acid

> <PUBCHEM_IUPAC_NAME>
N-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;oxalic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2-bromophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine;ethanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-bromobenzyl)-o-veratryl-amine;oxalic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18BrNO2.C2H2O4/c1-19-15-9-5-7-13(16(15)20-2)11-18-10-12-6-3-4-8-14(12)17;3-1(4)2(5)6/h3-9,18H,10-11H2,1-2H3;(H,3,4)(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
OTHMJEBKZQOINT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
425.04740

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20BrNO6

> <PUBCHEM_MOLECULAR_WEIGHT>
426.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1OC)CNCC2=CC=CC=C2Br.C(=O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1OC)CNCC2=CC=CC=C2Br.C(=O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.04740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  12  8
10  14  8
12  15  8
13  18  8
13  19  8
14  16  8
15  17  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8

$$$$