4411
 OpenBabel05082101102D

 49 50  0  0  1  0  0  0  0  0999 V2000
    2.0000    1.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    0.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573   -1.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1777   -2.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9023    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    2.9023    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379   -3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    3.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291   -1.1422    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1893   -1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406   -0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8981   -3.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5279   -4.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479   -2.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.9273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.8772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.8772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    4.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958   -0.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986   -1.7669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4080   -1.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372   -2.9559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    0.4378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    3.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5819   -4.2054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4314   -3.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2143   -3.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -3.7061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2117   -4.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0612   -4.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640   -1.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146   -1.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -2.2521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 38  1  0  0  0  0
  2  7  1  0  0  0  0
  2 39  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 49  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4411

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
344

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBAAAAHgAQCAAADJzhmAYyBoLABgCAAiBCAAACCAAgIAAIiIAOCIgPNiKEMRqGeCCm0BGbqAfA4LwOgAABAAAYAABAAAIAADCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[3-(tert-butylamino)-2-hydroxy-propoxy]tetralin-2,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-[3-(<I>tert</I>-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol

>  <PUBCHEM_IUPAC_NAME>
5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[3-(tert-butylamino)-2-oxidanyl-propoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[3-(tert-butylamino)-2-hydroxy-propoxy]tetralin-2,3-diol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VWPOSFSPZNDTMJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.7

>  <PUBCHEM_EXACT_MASS>
309.194008

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H27NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
309.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
82

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.194008

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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  3
10  11  8
10  12  8
11  14  8
12  18  8
14  19  8
18  19  8
7  2  3
15  4  3

$$$$
