122324
  -OEChem-04262405262D

 37 39  0     1  0  0  0  0  0999 V2000
    6.9343   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0682   -0.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0682    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562   -2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    2.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 35  1  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  1  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  1  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122324

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
319

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAHgAQCAAADBThmAYwBoBABgCAAiBCAAACAAAgIAAIiIAGiIgLJiKCsRuDcAEk0BEJuAfQ8PwOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2/t14-,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SUHGRZPINGKYNV-GJZGRUSLSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
271.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
271.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC(C2=C1C(=C(C=C2)O)O)CN)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
75.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.12084340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
19

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  17  8
12  14  8
13  15  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
5  10  5
6  11  5
8  12  8
8  9  8
9  13  8

$$$$