70527840
  -OEChem-04162406262D

 42 43  0     1  0  0  0  0  0999 V2000
    8.6423    4.4097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395    5.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2177    6.0124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0486    4.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    5.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6244    6.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366    7.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6190    7.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434    8.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0257    7.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379    8.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    5.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275    6.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    3.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502    4.0388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    4.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193    5.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    6.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    7.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834    6.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    9.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6423    8.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6901    9.3195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6423    4.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3 19  1  0  0  0  0
  3 40  1  0  0  0  0
  4 22  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  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  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  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 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70527840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
332

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAQCAAADDzhmAYwBoLAAgCAAiBCAACCAAAgIAAIiIAOjIgLNiKCkROEcAlk0BGZmAfQ8PcOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19NO3.ClH/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;1H

> <PUBCHEM_IUPAC_INCHIKEY>
LFQWJEMXLIFXKI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
321.1131712

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
321.8

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

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

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.1131712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  14  8
12  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  21  8
19  22  8
10  2  3
20  22  8
6  8  3
7  11  3

$$$$