191688
  -OEChem-05062417152D

 67 65  0     1  0  0  0  0  0999 V2000
    8.9045    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9045    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    9.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.4235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   10.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.4235    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    5.9235    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0010    5.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    8.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0021    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.6135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    5.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    5.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    5.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    6.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    6.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    8.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.5435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    8.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    6.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    7.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    7.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2141    8.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6127    9.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.6135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   10.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    9.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1781   10.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050   10.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5581   11.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9045    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9045    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 66  1  0  0  0  0
  2 67  1  0  0  0  0
  3 11  1  0  0  0  0
  3 48  1  0  0  0  0
  4 20  1  0  0  0  0
  4 52  1  0  0  0  0
  5 22  1  0  0  0  0
  5 55  1  0  0  0  0
 23  6  1  1  0  0  0
  6 60  1  0  0  0  0
  7 28  1  0  0  0  0
  7 65  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
  9 24  1  0  0  0  0
  9 31  1  0  0  0  0
  9 58  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
191688

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADDzhmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8LcOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-diol;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(1<I>R</I>)-1-hydroxy-2-(methylamino)ethyl]phenol;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(1R)-2-(methylamino)-1-oxidanyl-ethyl]phenol;4-[1-oxidanyl-2-(propan-2-ylamino)butyl]benzene-1,2-diol;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-hydroxy-2-(isopropylamino)butyl]pyrocatechol;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H21NO3.C9H13NO2.2ClH/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;1-10-6-9(12)7-3-2-4-8(11)5-7;;/h5-8,10,13-17H,4H2,1-3H3;2-5,9-12H,6H2,1H3;2*1H/t;9-;;/m.0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
QZFAGHFGBLEISM-DBQHITQZSA-N

> <PUBCHEM_EXACT_MASS>
478.2001276

> <PUBCHEM_MOLECULAR_FORMULA>
C22H36Cl2N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
479.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CNCC(C1=CC(=CC=C1)O)O.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CNC[C@@H](C1=CC(=CC=C1)O)O.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.2001276

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  3
14  18  8
14  19  8
18  20  8
19  21  8
20  22  8
21  22  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
11  3  3
23  6  5

$$$$