56846689
  -OEChem-05132417282D

 43 45  0     1  0  0  0  0  0999 V2000
    8.9962    1.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0427    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -3.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -4.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    2.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    1.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    0.9942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    0.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -0.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    3.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -4.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248   -4.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -4.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 42  1  0  0  0  0
  2 23  1  0  0  0  0
  2 43  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 21  1  0  0  0  0
 15 33  1  0  0  0  0
 16 22  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846689

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAACAAADAzBngQ+xvMIEgCgAzRnRACCgCAxIiAI2CA+7JgJJuLC0dOEdAlkwBHJ2AeQ0PIOIAADAAACQABAAAYAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[methyl-(8-methyl-4-quinolyl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[methyl-(8-methyl-4-quinolinyl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[methyl-(8-methylquinolin-4-yl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[2-[methyl-(8-methylquinolin-4-yl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[methyl-(8-methylquinolin-4-yl)amino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[methyl-(8-methyl-4-quinolyl)amino]ethyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O2/c1-13-4-3-5-15-16(8-10-20-19(13)15)21(2)11-9-14-6-7-17(22)18(23)12-14/h3-8,10,12,22-23H,9,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZGIKXWILZIKBOK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
308.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
308.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=CC=C1)C(=CC=N2)N(C)CCC3=CC(=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=CC=C1)C(=CC=N2)N(C)CCC3=CC(=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
56.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
12  18  8
13  17  8
14  19  8
15  21  8
16  22  8
17  19  8
21  23  8
22  23  8
4  18  8
4  9  8
6  12  8
6  8  8
8  14  8
8  9  8
9  13  8

$$$$