71308760
  -OEChem-04242409432D

 59 59  0     1  0  0  0  0  0999 V2000
    9.1730    4.2150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    6.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030    4.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7331    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   10.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    5.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    6.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    8.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    8.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    5.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    5.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    7.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    7.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    6.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    5.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    7.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    7.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    9.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    9.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   10.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360   10.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   11.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    7.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    7.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1730    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 59  1  0  0  0  0
 14  2  1  6  0  0  0
  2 48  1  0  0  0  0
  3 27  1  0  0  0  0
  3 56  1  0  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  6  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  2  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 20 49  1  0  0  0  0
 21 26  2  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71308760

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAACAAADRThmAYyBoMAAgCAAiBCAAACAAAgIAAIiAAOCIgINiKCkRKEcAAmwBGImAeQ4OQOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1R,2S)-3-(4-benzyl-1-piperidyl)-1-hydroxy-2-methyl-propyl]phenol;hydrate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(1R,2S)-1-hydroxy-2-methyl-3-[4-(phenylmethyl)-1-piperidinyl]propyl]phenol;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(1<I>R</I>,2<I>S</I>)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;hydrate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1R,2S)-2-methyl-1-oxidanyl-3-[4-(phenylmethyl)piperidin-1-yl]propyl]phenol;hydrate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1R,2S)-3-(4-benzylpiperidino)-1-hydroxy-2-methyl-propyl]phenol;hydrate;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29NO2.ClH.H2O/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18;;/h2-10,17,19,22,24-25H,11-16H2,1H3;1H;1H2/t17-,22+;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
FEINQVNMUYISNW-HVDCVHHPSA-N

> <PUBCHEM_EXACT_MASS>
393.2070716

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
393.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN1CCC(CC1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)O)O.O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CN1CCC(CC1)CC2=CC=CC=C2)[C@H](C3=CC=C(C=C3)O)O.O.Cl

> <PUBCHEM_CACTVS_TPSA>
44.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.2070716

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  6
15  18  8
15  19  8
17  20  8
17  21  8
18  22  8
19  23  8
14  2  6
20  25  8
21  26  8
22  24  8
23  24  8
25  27  8
26  27  8

$$$$