36976
  -OEChem-04252405252D

 40 40  0     1  0  0  0  0  0999 V2000
    6.8671   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    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
    4.2690   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    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    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671   -2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.1550    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
    7.4040   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 35  1  0  0  0  0
  2 18  1  0  0  0  0
  2 38  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 19  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36976

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
304

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADJzhmAYzxoLAAgCIAiRCUACCAAAhIgAIiIAPbIiKNiLSkZOEcAhk1BPY2Cew4KQOIAAAQAAAEABAAACAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-hydroxy-phenyl]urea

> <PUBCHEM_IUPAC_CAS_NAME>
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-[2-(<I>tert</I>-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]urea

> <PUBCHEM_IUPAC_NAME>
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[5-[2-(tert-butylamino)-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]urea

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)

> <PUBCHEM_IUPAC_INCHIKEY>
KEMXXQOFIRIICG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
267.15829154

> <PUBCHEM_MOLECULAR_FORMULA>
C13H21N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
267.32

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

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

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.15829154

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
9  1  3
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8

$$$$