124499
  -OEChem-05102401112D

 48 51  0     1  0  0  0  0  0999 V2000
    9.8106   -0.8446    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    0.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    2.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  8  2  1  6  0  0  0
  2 40  1  0  0  0  0
  4  3  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124499

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAgAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAADBQAAAHgAgCAAADTzjmAYwAIMAAgCAAiBCAAACAAAgAAAIiAAIAIgKMCKAkRGEYAAkwAGYiAeQwPAOgAAAAAAQAABQAAKAACAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-5-iodo-3-(4-phenyl-1-piperidyl)tetralin-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-5-iodo-3-(4-phenyl-1-piperidinyl)-1,2,3,4-tetrahydronaphthalen-2-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-5-iodo-3-(4-phenylpiperidin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-5-iodo-3-(4-phenylpiperidin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-5-iodanyl-3-(4-phenylpiperidin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-5-iodo-3-(4-phenylpiperidino)tetralin-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24INO/c22-19-8-4-7-17-13-21(24)20(14-18(17)19)23-11-9-16(10-12-23)15-5-2-1-3-6-15/h1-8,16,20-21,24H,9-14H2/t20-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FHYAUNJNVMGZQN-NHCUHLMSSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
433.09026

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24INO

> <PUBCHEM_MOLECULAR_WEIGHT>
433.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C2=CC=CC=C2)C3CC4=C(CC3O)C=CC=C4I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C2=CC=CC=C2)[C@@H]3CC4=C(C[C@H]3O)C=CC=C4I

> <PUBCHEM_CACTVS_TPSA>
23.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.09026

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
13  14  8
13  16  8
14  17  8
15  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
8  2  6
20  21  8
22  24  8
23  24  8
4  3  5

$$$$