44329221
  -OEChem-04232422402D

 39 39  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    1.1550    0.0000 C   0  0  2  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
    5.1350    3.1550    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
    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
    6.8671    1.1550    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
    5.6720    1.4650    0.0000 H   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
    4.2690    1.2750    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
    5.6025    0.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.1801    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
    7.1771    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    1.6919    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
    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
    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
  6  1  1  1  0  0  0
  1 34  1  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3 17  1  0  0  0  0
  3 39  1  0  0  0  0
  5  4  1  1  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  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 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
44329221

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
223

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8LcOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-1-[(R)-(3,4-dihydroxyphenyl)-hydroxy-methyl]propyl]-isopropyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
[(1R,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxybutan-2-yl]-propan-2-ylammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,2<I>S</I>)-1-(3,4-dihydroxyphenyl)-1-hydroxybutan-2-yl]-propan-2-ylazanium

> <PUBCHEM_IUPAC_NAME>
[(1R,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxybutan-2-yl]-propan-2-ylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,2S)-1-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-butan-2-yl]-propan-2-yl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S)-1-[(R)-(3,4-dihydroxyphenyl)-hydroxy-methyl]propyl]-isopropyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H21NO3/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/p+1/t10-,13+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HUYWAWARQUIQLE-GXFFZTMASA-O

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
240.15996856

> <PUBCHEM_MOLECULAR_FORMULA>
C13H22NO3+

> <PUBCHEM_MOLECULAR_WEIGHT>
240.32

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

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

> <PUBCHEM_CACTVS_TPSA>
77.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.15996856

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6  1  5
13  15  8
14  16  8
15  17  8
16  17  8
5  4  5
9  13  8
9  14  8

$$$$