70005396
  -OEChem-05112409562D

 45 46  0     1  0  0  0  0  0999 V2000
    3.4030    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 37  1  0  0  0  0
  2 17  1  0  0  0  0
  2 44  1  0  0  0  0
  3 18  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  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 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70005396

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADDzhmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8PYOIAADAAAIQABAAAYAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(1R)-1-hydroxy-2-[(1-methyl-2-phenyl-ethyl)amino]ethyl]-3-methyl-benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(1R)-1-hydroxy-2-(1-phenylpropan-2-ylamino)ethyl]-3-methylbenzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(1<I>R</I>)-1-hydroxy-2-(1-phenylpropan-2-ylamino)ethyl]-3-methylbenzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
5-[(1R)-1-hydroxy-2-(1-phenylpropan-2-ylamino)ethyl]-3-methylbenzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-5-[(1R)-1-oxidanyl-2-(1-phenylpropan-2-ylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(1R)-1-hydroxy-2-[(1-methyl-2-phenyl-ethyl)amino]ethyl]-3-methyl-pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23NO3/c1-12-8-15(10-16(20)18(12)22)17(21)11-19-13(2)9-14-6-4-3-5-7-14/h3-8,10,13,17,19-22H,9,11H2,1-2H3/t13?,17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
STJFNPGLLDVTOD-RUINGEJQSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
301.16779360

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
301.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1O)O)C(CNC(C)CC2=CC=CC=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1O)O)[C@H](CNC(C)CC2=CC=CC=C2)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>
1

> <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>
8  1  5
11  15  8
11  16  8
12  14  8
13  17  8
14  18  8
15  20  8
16  21  8
17  18  8
20  22  8
21  22  8
5  10  3
9  12  8
9  13  8

$$$$