70528557
  -OEChem-05092422552D

 49 50  0     1  0  0  0  0  0999 V2000
   10.0435    5.1248    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
    7.2459   10.6847    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
    4.2177    6.0124    0.0000 C   0  0  3  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
    4.7177    5.1464    0.0000 C   0  0  0  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
    4.6244    6.9260    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
    5.6190    7.0305    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
    6.0257    7.9440    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
    5.4379    8.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    8.0486    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
    2.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    9.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    8.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8392    9.7711    0.0000 C   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
    2.6150    5.1477    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
    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
    2.7788    6.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    7.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    7.0760    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
    5.5757    6.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    6.8805    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
    4.8213    8.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    7.5470    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
    5.4802   10.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436    9.0269    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
    7.8625   10.7495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0435    5.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  2 12  1  0  0  0  0
  2 38  1  0  0  0  0
  3 20  1  0  0  0  0
  3 46  1  0  0  0  0
  4 22  1  0  0  0  0
  4 47  1  0  0  0  0
  5 25  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 40  1  0  0  0  0
 18 23  1  0  0  0  0
 18 41  1  0  0  0  0
 19 24  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70528557

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAQCAAADDzhmAYwBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8PcOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23NO4.ClH/c21-15-7-2-12(3-8-15)1-5-14-6-9-16(20-14)19(24)13-4-10-17(22)18(23)11-13;/h2-4,7-8,10-11,14,16,19-24H,1,5-6,9H2;1H

> <PUBCHEM_IUPAC_INCHIKEY>
ZGFARGXTKUPJSF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
365.1393859

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
365.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(NC1CCC2=CC=C(C=C2)O)C(C3=CC(=C(C=C3)O)O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(NC1CCC2=CC=C(C=C2)O)C(C3=CC(=C(C=C3)O)O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
93

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.1393859

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
14  16  8
14  17  8
15  18  8
15  19  8
16  20  8
17  21  8
18  23  8
19  24  8
12  2  3
20  22  8
21  22  8
23  25  8
24  25  8
7  11  3
8  10  3

$$$$