60789
  -OEChem-05052403392D

 46 47  0     1  0  0  0  0  0999 V2000
    3.4030   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    3.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    2.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 40  1  0  0  0  0
  2 18  1  0  0  0  0
  2 44  1  0  0  0  0
  3 22  1  0  0  0  0
  3 45  1  0  0  0  0
  4 23  1  0  0  0  0
  4 46  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60789

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADBThmAYwBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1R)-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(1R)-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(1<I>R</I>)-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[(1R)-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1R)-2-[4-(4-hydroxyphenyl)butylamino]-1-oxidanyl-ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1R)-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino]ethyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IIRWWTKISYTTBL-SFHVURJKSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
317.16270821

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
317.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CCCCNCC(C2=CC(=C(C=C2)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CCCCNC[C@@H](C2=CC(=C(C=C2)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
93

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.16270821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  1  5
12  16  8
12  17  8
13  14  8
13  15  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  22  8
20  23  8
21  23  8

$$$$