56840770
  -OEChem-04262407412D

 40 42  0     0  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  0  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
    5.5321    1.4573    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
    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
    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
    5.5321   -1.5427    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
    2.0000   -1.5219    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
    2.9176   -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
    4.1291    0.2673    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
    6.0690   -1.2327    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
    1.4643   -1.2098    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
    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 20  1  0  0  0  0
  1 39  1  0  0  0  0
  2 22  1  0  0  0  0
  2 40  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  1  0  0  0  0
 14 30  1  0  0  0  0
 15 21  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56840770

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQCAAADAzBngQ+xvLIEgCgAzRnRACCgCAxIiAI2KA+7JgJJuLC0dOEdAlk0BHJ2AeQ0PIOIAADAAACQABAAAYAAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O2/c1-12-3-2-4-14-15(8-10-20-18(12)14)19-9-7-13-5-6-16(21)17(22)11-13/h2-6,8,10-11,21-22H,7,9H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
RBRIINGDKNZXJT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
294.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
294.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=CC=C1)C(=CC=N2)NCCC3=CC(=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=CC=C1)C(=CC=N2)NCCC3=CC(=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
65.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.136827821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  14  8
10  15  8
11  16  8
12  17  8
13  18  8
14  20  8
15  21  8
16  17  8
20  22  8
21  22  8
4  18  8
4  9  8
7  13  8
7  8  8
8  12  8
8  9  8
9  11  8

$$$$