13080821
  -OEChem-05052418322D

 38 38  0     1  0  0  0  0  0999 V2000
    3.4030    1.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.7220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    2.6850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    3.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    3.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110    1.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  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 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  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 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13080821

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
239

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADLzhmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8LcOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(tert-butylamino)-1-hydroxy-propyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(tert-butylamino)-1-hydroxypropyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(<I>tert</I>-butylamino)-1-hydroxypropyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[2-(tert-butylamino)-1-hydroxypropyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(tert-butylamino)-1-oxidanyl-propyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(tert-butylamino)-1-hydroxy-propyl]pyrocatechol

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

> <PUBCHEM_IUPAC_INCHIKEY>
FHRQPLVPEVHXSD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
239.15214353

> <PUBCHEM_MOLECULAR_FORMULA>
C13H21NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
239.31

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

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

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.15214353

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  3
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
6  11  3

$$$$