6602742
  -OEChem-04262404312D

 51 51  0     1  0  0  0  0  0999 V2000
    4.4669    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133    3.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969    3.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969    5.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.7666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.2666    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    8.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   11.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969    4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240    6.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969    4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969    3.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    8.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    8.1840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    7.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    6.6840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   10.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   11.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   11.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   11.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   10.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    9.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7133    6.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166    7.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    6.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.9566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.3866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795    4.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7892    4.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    2.7246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069    2.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9338    3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 45  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 19  2  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6602742

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAHgAQCAAADDzhmAYyDsLABkCIAqDSCAICCAAkIAAIiIFOCMgPNzaENR6GOWCn8BWbqYfK7uzugAAACAAIAAAAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[2-hydroxy-3-(isopropylamino)propoxy]-3-methyl-benzofuran-2-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-2-benzofurancarboxylic acid ethyl ester;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-methyl-4-[2-oxidanyl-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-hydroxy-3-(isopropylamino)propoxy]-3-methyl-coumarilic acid ethyl ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25NO5.ClH/c1-5-22-18(21)17-12(4)16-14(7-6-8-15(16)24-17)23-10-13(20)9-19-11(2)3;/h6-8,11,13,19-20H,5,9-10H2,1-4H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
DTKFQUXZRDLHEG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
371.1499506

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26ClNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
371.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(C2=C(O1)C=CC=C2OCC(CNC(C)C)O)C.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(C2=C(O1)C=CC=C2OCC(CNC(C)C)O)C.Cl

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.1499506

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  13  8
12  14  8
12  15  8
13  19  8
14  18  8
15  20  8
19  22  8
20  22  8
3  15  8
3  18  8
8  4  3

$$$$