1523396
  -OEChem-04262420362D

 58 61  0     0  0  0  0  0  0999 V2000
    4.5783    2.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7207   -3.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -0.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -0.7242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -1.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -2.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547   -2.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547   -3.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1666    2.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745    3.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1746    3.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    4.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212    0.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7241    0.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460   -1.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0446   -2.3072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5992   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2007   -0.1420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7241   -2.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212   -2.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800   -0.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1785   -0.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4653   -2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0667   -1.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2441   -3.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426   -3.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6999    2.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    4.1207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947    2.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    1.7754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947    1.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6596    1.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7128    4.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    4.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7207   -4.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -1.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -1.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -0.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -1.4707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -1.9495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 50  1  0  0  0  0
  3 21  1  0  0  0  0
  3 53  1  0  0  0  0
  4 25  1  0  0  0  0
  4 29  1  0  0  0  0
  5 25  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 21  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  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
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 45  1  0  0  0  0
 24 28  1  0  0  0  0
 24 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1523396

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEjB9AAAHgAACAAADAThmAYyDsMABkCIAqDSCACCCAAkIAAIiAEMDMgOdzaOtRuWeWjn4BGYuYf//f7OwQADAAAYAACCAAYAADAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-4-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-2-methyl-3-benzo[g]benzofurancarboxylic acid ethyl ester

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-4-[[4-(2-hydroxyethyl)piperazino]methyl]-2-methyl-benzo[g]benzofuran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N2O5/c1-3-29-23(28)19-15(2)30-22-17-7-5-4-6-16(17)21(27)18(20(19)22)14-25-10-8-24(9-11-25)12-13-26/h4-7,26-27H,3,8-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BWBOHXRTCMDHDI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
412.19982200

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
412.5

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

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

> <PUBCHEM_CACTVS_TPSA>
86.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.19982200

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  17  8
1  22  8
13  15  8
13  16  8
15  17  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

$$$$