5403
  -OEChem-05042401412D

 35 35  0     1  0  0  0  0  0999 V2000
    2.8660    0.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    2.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.3401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    3.4139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    3.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    1.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    0.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5403

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADJzhmAYyBoLAAgCAAiBCAAACAAAgIAAAiIAOCIgKNyKCkROEcAAl0BWYmAfQ8LYOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-(tert-butylamino)-1-hydroxy-ethyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[2-(<I>tert</I>-butylamino)-1-hydroxyethyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-(tert-butylamino)-1-oxidanyl-ethyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-(tert-butylamino)-1-hydroxy-ethyl]resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
XWTYSIMOBUGWOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
225.13649347

> <PUBCHEM_MOLECULAR_FORMULA>
C12H19NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
225.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
225.13649347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
7  1  3
11  12  8
11  13  8
12  15  8
13  14  8
14  16  8
15  16  8

$$$$