6921599
  -OEChem-04192407232D

 33 33  0     1  0  0  0  0  0999 V2000
    3.4030    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1550    0.0000 N   0  3  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
    5.1350    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6550    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
    3.4030   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    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   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    4.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    4.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6921599

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
187

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]-isopropyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium

> <PUBCHEM_IUPAC_NAME>
[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-2-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-ethyl]-propan-2-yl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]-isopropyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/p+1/t11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JWZZKOKVBUJMES-NSHDSACASA-O

> <PUBCHEM_XLOGP3>
-0.6

> <PUBCHEM_EXACT_MASS>
212.12866844

> <PUBCHEM_MOLECULAR_FORMULA>
C11H18NO3+

> <PUBCHEM_MOLECULAR_WEIGHT>
212.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)[NH2+]CC(C1=CC(=C(C=C1)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[NH2+]C[C@@H](C1=CC(=C(C=C1)O)O)O

> <PUBCHEM_CACTVS_TPSA>
77.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.12866844

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
7  1  5
11  13  8
12  14  8
13  15  8
14  15  8
8  11  8
8  12  8

$$$$