17387246
  -OEChem-04192416332D

 46 47  0     0  0  0  0  0  0999 V2000
   10.4693    5.2688    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667    0.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7372    5.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7372    3.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    4.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8712    4.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    3.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8712    3.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7372    6.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7372    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    6.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8712    1.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693    6.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    7.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3353    6.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3353    7.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886    1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886    0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2139    4.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8153    5.3514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592    5.3514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606    4.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8153    3.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2139    3.8765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606    3.8765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592    3.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    6.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1267    6.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0663    8.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8723    6.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693    8.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288    2.7820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8723    8.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5364    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 45  1  0  0  0  0
  5 27  1  0  0  0  0
  5 46  1  0  0  0  0
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 22  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  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  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17387246

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAEAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgBACAABrAThmAYwDIMABkCIAqnSmAKCCAAkIAQIiAHODOgPZjKEtT+XOSjkxhGZq5eYlwIOAAAAAAAAgAAAAAAAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(2-furyl)methanone;oxalic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[(2-bromophenyl)methyl]-1-piperazinyl]-(2-furanyl)methanone;oxalic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid

> <PUBCHEM_IUPAC_NAME>
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;ethanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(2-bromobenzyl)piperazino]-(2-furyl)methanone;oxalic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17BrN2O2.C2H2O4/c17-14-5-2-1-4-13(14)12-18-7-9-19(10-8-18)16(20)15-6-3-11-21-15;3-1(4)2(5)6/h1-6,11H,7-10,12H2;(H,3,4)(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
VLDVMYJEWWGSOL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
438.04265

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19BrN2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
439.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC2=CC=CC=C2Br)C(=O)C3=CC=CO3.C(=O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC2=CC=CC=C2Br)C(=O)C3=CC=CO3.C(=O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.04265

> <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>
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>
16  18  8
16  19  8
17  22  8
18  20  8
19  21  8
20  23  8
21  23  8
22  24  8
24  25  8
3  17  8
3  25  8

$$$$