23616056
  -OEChem-04252413022D

 42 40  0     1  0  0  0  0  0999 V2000
    7.4040    2.4650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.9650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    4.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0010    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    3.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    3.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    4.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    5.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3  8  1  0  0  0  0
  3 37  1  0  0  0  0
  4 17  1  0  0  0  0
  4 39  1  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23616056

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
223

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8LcOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-diol;dihydrochloride

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;dihydrochloride

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-hydroxy-2-(isopropylamino)butyl]pyrocatechol;dihydrochloride

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

> <PUBCHEM_IUPAC_INCHIKEY>
VGBGLWNLEPROMF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
311.1054990

> <PUBCHEM_MOLECULAR_FORMULA>
C13H23Cl2NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
312.2

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

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

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.1054990

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
11  16  8
15  17  8
16  18  8
17  19  8
18  19  8
8  3  3
7  9  3

$$$$