70443870
  -OEChem-04262401292D

 54 54  0     1  0  0  0  0  0999 V2000
    8.8070    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    5.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    4.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.4050    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7511    4.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1496    4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0250    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7850    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9611    5.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8080    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5811    6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    3.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    3.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    2.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    1.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    6.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 40  1  0  0  0  0
  2 16  1  0  0  0  0
  2 49  1  0  0  0  0
  3 18  1  0  0  0  0
  3 50  1  0  0  0  0
  4 24  1  0  0  0  0
  4 53  1  0  0  0  0
  5 26  1  0  0  0  0
  5 54  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  7 21  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 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
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70443870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADDzhmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-aminoethyl)benzene-1,2-diol;4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-aminoethyl)benzene-1,2-diol;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-aminoethyl)benzene-1,2-diol;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-(2-aminoethyl)benzene-1,2-diol;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-azanylethyl)benzene-1,2-diol;4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-aminoethyl)pyrocatechol;4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO3.C8H11NO2/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;9-4-3-6-1-2-7(10)8(11)5-6/h3-5,7,11-15H,6H2,1-2H3;1-2,5,10-11H,3-4,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
DBIIHLZQZUFZKN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
364.19982200

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NCC(C1=CC(=C(C=C1)O)O)O.C1=CC(=C(C=C1CCN)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NCC(C1=CC(=C(C=C1)O)O)O.C1=CC(=C(C=C1CCN)O)O

> <PUBCHEM_CACTVS_TPSA>
139

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.19982200

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9  1  3
11  14  8
11  15  8
14  16  8
15  17  8
16  18  8
17  18  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$