9951033
  -OEChem-05042401182D

 53 56  0     1  0  0  0  0  0999 V2000
    8.3158    3.7929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712    5.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870    7.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.3975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712    1.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    1.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712    2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0010    4.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.3975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1350    5.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9110    5.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    6.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191    6.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170    7.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    1.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    1.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    0.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    2.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833    2.9973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868    2.9973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    2.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    2.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    1.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050    0.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748    0.2077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    1.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    0.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    3.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    3.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    4.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    6.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    6.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    7.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    8.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.7775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    5.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894    8.0626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158    3.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 53  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 22  1  0  0  0  0
  3 51  1  0  0  0  0
  4 24  1  0  0  0  0
  4 52  1  0  0  0  0
  5 21  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  6  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9951033

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAA0YMGDAAAAAACRAAAAHgAQCAAADxThmAYwBoBABgCAAiBCAAACAAAgIAAIiIAGiIgLJiKCsRuDcAEk0BEJuAfQ8PwPoAABAAAYQABAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)isochromane-5,6-diol;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-2-benzopyran-5,6-diol;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,3<I>S</I>)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1<I>H</I>-isochromene-5,6-diol;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)isochroman-5,6-diol;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27NO3.ClH/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20;/h1-2,11-13,17-18,22-23H,3-10,21H2;1H/t11?,12?,13?,17-,18-,20?;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
BWHPNJVKFAPVOG-QYFJGNGUSA-N

> <PUBCHEM_EXACT_MASS>
365.1757714

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
365.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2CC3CC1CC(C2)(C3)C4CC5=C(C=CC(=C5O)O)C(O4)CN.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C34CC5CC(C3)CC(C5)C4.Cl

> <PUBCHEM_CACTVS_TPSA>
75.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.1757714

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  41  6
18  20  8
18  22  8
19  21  5
20  23  8
22  24  8
23  25  8
24  25  8

$$$$