70527237
  -OEChem-04152423242D

 40 42  0     1  0  0  0  0  0999 V2000
    3.4030    0.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    1.4280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4335    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2177    1.6359    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0486    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0665    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6244    2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    2.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    3.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257    3.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434    4.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    4.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8368    1.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -0.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502   -0.3377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326    0.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    1.1343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    1.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9834    2.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    3.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6423    3.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    4.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.8765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901    4.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.3765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 32  1  0  0  0  0
  2 18  1  0  0  0  0
  2 39  1  0  0  0  0
  3 21  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70527237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
332

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAQCAAADDzhmAYwBoLAAgCAAiBCAACCAAAgIAAIiIAOjIgLNiKCkROEcAlk0BGZmAfQ8PcOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[hydroxy-(5-phenylpyrrolidin-2-yl)methyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[hydroxy-(5-phenyl-2-pyrrolidinyl)methyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[hydroxy-(5-phenylpyrrolidin-2-yl)methyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[hydroxy-(5-phenylpyrrolidin-2-yl)methyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[oxidanyl-(5-phenylpyrrolidin-2-yl)methyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[hydroxy-(5-phenylpyrrolidin-2-yl)methyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19NO3/c19-15-9-6-12(10-16(15)20)17(21)14-8-7-13(18-14)11-4-2-1-3-5-11/h1-6,9-10,13-14,17-21H,7-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
REMUXVFTMTWNTK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
285.13649347

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
285.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(NC1C2=CC=CC=C2)C(C3=CC(=C(C=C3)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(NC1C2=CC=CC=C2)C(C3=CC(=C(C=C3)O)O)O

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.13649347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
9  1  3
10  12  8
10  13  8
11  14  8
11  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  20  8
18  21  8
19  21  8
5  7  3
6  10  3

$$$$