17367617
  -OEChem-05112411162D

 44 45  0     0  0  0  0  0  0999 V2000
    1.4030    5.1200    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2774    2.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2774    0.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8619    8.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    8.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279    7.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939    9.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.6200    0.0000 N   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
    6.5991    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    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
    8.3312    2.1200    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
    8.3312    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    0.6200    0.0000 C   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
    9.8610    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    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
    1.4030    4.1200    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
    0.5369    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279    8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939    8.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    3.2400    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
    6.0622    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3219    1.2053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3219    2.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    8.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9969    8.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 25  1  0  0  0  0
  4 43  1  0  0  0  0
  5 26  1  0  0  0  0
  5 44  1  0  0  0  0
  6 25  2  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  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
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17367617

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
374

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAEAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAHgBQCAABrATBmAcwDoLABgCIAiDSCAKCCAAgIAQIiIBOjKgdJiKEsRukMCpk0BGPqheQ0LIOIAABEAAAQABAAAIgAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine;oxalic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine;oxalic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1,3-benzodioxol-5-yl)-<I>N</I>-[(3-bromophenyl)methyl]ethanamine;oxalic acid

> <PUBCHEM_IUPAC_NAME>
2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine;oxalic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]ethanamine;ethanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-bromobenzyl)-homopiperonyl-amine;oxalic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16BrNO2.C2H2O4/c17-14-3-1-2-13(8-14)10-18-7-6-12-4-5-15-16(9-12)20-11-19-15;3-1(4)2(5)6/h1-5,8-9,18H,6-7,10-11H2;(H,3,4)(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
WSJSZTXZPVMPRE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
423.03175

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18BrNO6

> <PUBCHEM_MOLECULAR_WEIGHT>
424.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C=C(C=C2)CCNCC3=CC(=CC=C3)Br.C(=O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C=C(C=C2)CCNCC3=CC(=CC=C3)Br.C(=O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.03175

> <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>
11  12  8
11  15  8
12  14  8
14  16  8
15  17  8
16  17  8
18  20  8
18  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$