68501066
  -OEChem-04232405542D

 39 40  0     0  0  0  0  0  0999 V2000
    2.2690    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    8.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    8.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   10.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   10.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    8.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    9.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    8.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    8.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    2.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    2.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    1.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    0.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486   10.7582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   10.7235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    7.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    9.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    8.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    9.9135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    8.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 38  1  0  0  0  0
  2 12  1  0  0  0  0
  2 39  1  0  0  0  0
  3  7  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68501066

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQCAAADAzBngQ8xvJIEgCgAzRnRACCgCAxIiAI2KA+7JgJJuLCkZOEcAlk0BHJ2AeQ0LAOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-aminoethyl)benzene-1,2-diol;quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-aminoethyl)benzene-1,2-diol;quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-aminoethyl)benzene-1,2-diol;quinoline

> <PUBCHEM_IUPAC_NAME>
4-(2-aminoethyl)benzene-1,2-diol;quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-azanylethyl)benzene-1,2-diol;quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-aminoethyl)pyrocatechol;quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H7N.C8H11NO2/c1-2-6-9-8(4-1)5-3-7-10-9;9-4-3-6-1-2-7(10)8(11)5-6/h1-7H;1-2,5,10-11H,3-4,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
PKAYGZDOCZBEHQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
282.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
282.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC=N2.C1=CC(=C(C=C1CCN)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC=N2.C1=CC(=C(C=C1CCN)O)O

> <PUBCHEM_CACTVS_TPSA>
79.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.136827821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
13  14  8
13  15  8
13  16  8
14  17  8
15  18  8
16  20  8
17  19  8
18  19  8
20  21  8
4  14  8
4  21  8
6  8  8
6  9  8
8  10  8
9  11  8

$$$$