1047727
  -OEChem-05072416052D

 60 63  0     0  0  0  0  0  0999 V2000
    4.5783    2.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    0.9654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547   -3.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7207   -1.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    0.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -0.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.5346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -1.5346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906    0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906    2.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547   -2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745    4.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1666    2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1746    4.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7207   -3.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7207   -4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460   -1.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0446   -2.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212    0.4403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7241    0.4403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800    0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1785   -0.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7241   -2.5096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212   -2.5096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5992   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2007    0.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    4.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6999    2.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947    2.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    1.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947    1.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6596    1.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    5.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7128    4.3217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3313   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9328   -2.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -1.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -1.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1007   -4.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7207   -5.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3407   -4.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -0.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -1.2807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -1.7595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 17  1  0  0  0  0
  2 48  1  0  0  0  0
  3 21  1  0  0  0  0
  3 29  1  0  0  0  0
  4 21  2  0  0  0  0
  5 25  1  0  0  0  0
  5 30  1  0  0  0  0
  6 25  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 43  1  0  0  0  0
 24 28  1  0  0  0  0
 24 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 32  1  0  0  0  0
 30 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
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1047727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEjB9AAAHgAACAAADAThmAYyDsMABkCIAqDSGACCCAAkIAAIiAEMDMgMZzaOtRueeWjn5hGIuYf//f7OwQADAAAYAACCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[(3-ethoxycarbonyl-5-hydroxy-2-methyl-benzo[g]benzofuran-4-yl)methyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(3-ethoxycarbonyl-5-hydroxy-2-methyl-4-benzo[g]benzofuranyl)methyl]-1-piperazinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[(3-ethoxycarbonyl-5-hydroxy-2-methylbenzo[g][1]benzofuran-4-yl)methyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[(3-ethoxycarbonyl-5-hydroxy-2-methylbenzo[g][1]benzofuran-4-yl)methyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[(3-ethoxycarbonyl-2-methyl-5-oxidanyl-benzo[g][1]benzofuran-4-yl)methyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(3-carbethoxy-5-hydroxy-2-methyl-benzo[g]benzofuran-4-yl)methyl]piperazine-1-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28N2O6/c1-4-30-23(28)19-15(3)32-22-17-9-7-6-8-16(17)21(27)18(20(19)22)14-25-10-12-26(13-11-25)24(29)31-5-2/h6-9,27H,4-5,10-14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ATHDXGIEWLVIJY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
440.19473662

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)O)CN4CCN(CC4)C(=O)OCC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)O)CN4CCN(CC4)C(=O)OCC)C

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.19473662

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  16  8
1  22  8
14  15  8
14  17  8
15  16  8
15  20  8
16  18  8
17  19  8
18  19  8
18  23  8
19  24  8
20  22  8
23  27  8
24  28  8
27  28  8

$$$$