46863691
  -OEChem-04232420302D

 57 58  0     0  0  0  0  0  0999 V2000
    4.7586    2.4982    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.7586    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.8133    5.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    8.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    9.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   10.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133    7.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969    6.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969    6.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240    8.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969    7.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969    5.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969    7.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969    5.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4131    9.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969    6.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3916    9.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456   10.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471   10.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    8.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    8.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   11.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   11.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    9.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    8.5337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    8.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    9.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   11.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.9263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   10.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.8063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.9963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    8.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    5.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2069    8.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2069    5.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3926   10.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7993    9.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0169    6.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195    9.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9983    9.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   10.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 47  1  0  0  0  0
  5 24  1  0  0  0  0
  5 29  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 30  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  CHG  2   1  -1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
46863691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAGAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEgB9AAAHgAACAAADAThmAYyDsMABkCIAqDSCACCCAAkIAAIiAEODMgMZzaOtRuWeWjn4BGIuYf//f7OgQABAAAYAAACAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-benzofuran-3-carboxylate;dichloride

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-4-[(4-methyl-1-piperazinyl)methyl]-2-phenyl-3-benzofurancarboxylic acid ethyl ester;dichloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;dichloride

> <PUBCHEM_IUPAC_NAME>
ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;dichloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[(4-methylpiperazin-1-yl)methyl]-5-oxidanyl-2-phenyl-1-benzofuran-3-carboxylate;dichloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-4-[(4-methylpiperazino)methyl]-2-phenyl-benzofuran-3-carboxylic acid ethyl ester;dichloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N2O4.2ClH/c1-3-28-23(27)21-20-17(15-25-13-11-24(2)12-14-25)18(26)9-10-19(20)29-22(21)16-7-5-4-6-8-16;;/h4-10,26H,3,11-15H2,1-2H3;2*1H/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
YCCSHOQUMOVUHT-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
464.1269627

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26Cl2N2O4-2

> <PUBCHEM_MOLECULAR_WEIGHT>
465.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN3CCN(CC3)C)C4=CC=CC=C4.[Cl-].[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN3CCN(CC3)C)C4=CC=CC=C4.[Cl-].[Cl-]

> <PUBCHEM_CACTVS_TPSA>
66.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.1269627

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  17  8
15  18  8
15  19  8
17  21  8
18  22  8
19  20  8
21  22  8
23  25  8
23  26  8
25  27  8
26  28  8
27  30  8
28  30  8
3  18  8
3  20  8

$$$$