317587
  -OEChem-05092404442D

 58 59  0     1  0  0  0  0  0999 V2000
    6.2089    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711    9.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    6.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8070    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6730    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949    7.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964    7.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530    4.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515    4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3630    5.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9830    6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    6.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9420    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 46  1  0  0  0  0
  2 21  1  0  0  0  0
  2 50  1  0  0  0  0
  3 23  1  0  0  0  0
  3 51  1  0  0  0  0
  4 24  1  0  0  0  0
  4 52  1  0  0  0  0
  5 31  1  0  0  0  0
  5 58  1  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  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 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 31  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
317587

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
423

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQCAAADDzhmAYyDoLAAgCIAiDSCAACAAAkIAAIiIEOiMgLNjKClROEcQEk0BGZmYfY+LaOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzoic acid;4-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid;4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzoic acid;4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
benzoic acid;4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzoic acid;4-[2-[1-(4-hydroxyphenyl)propan-2-ylamino]-1-oxidanyl-ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid;4-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO4.C7H6O2/c1-11(8-12-2-5-14(19)6-3-12)18-10-17(22)13-4-7-15(20)16(21)9-13;8-7(9)6-4-2-1-3-5-6/h2-7,9,11,17-22H,8,10H2,1H3;1-5H,(H,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
WJXXXRPUINHURH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
425.18383758

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=C(C=C2)O)O)O.C1=CC=C(C=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=C(C=C2)O)O)O.C1=CC=C(C=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.18383758

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
11  1  3
13  15  8
13  16  8
14  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  23  8
21  24  8
22  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
8  12  3

$$$$