36811
  -OEChem-04242409012D

 45 46  0     1  0  0  0  0  0999 V2000
    4.2690    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 43  1  0  0  0  0
  2 20  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  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 16 21  2  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36811

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADCzBmAQyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgJJiKCkROEcAEk0BGJmAeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[[3-(4-hydroxyphenyl)-1-methyl-propyl]amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[[3-(4-hydroxyphenyl)-1-methyl-propyl]amino]ethyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JRWZLRBJNMZMFE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
301.16779360

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
301.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.16779360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  14  8
12  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  21  8
17  20  8
18  20  8
19  22  8
21  22  8
5  9  3

$$$$
