56846685
  -OEChem-04262412072D

 37 39  0     0  0  0  0  0  0999 V2000
    2.9176   -4.0773    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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    1.4573    0.0000 C   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
    6.3981    1.9573    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
    7.2641    1.4573    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
    6.3981    2.9573    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
    2.9061   -3.0774    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
    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
    8.1301    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
    5.3200    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
    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
    4.1291    0.2673    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
    6.0690   -1.2327    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
    2.9132   -0.3881    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
    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
    1.4643   -2.8756    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 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3 21  1  0  0  0  0
  3 37  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 31  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846685

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
358

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAQCAAADAzBngw8xvLIEgCgAzRnRACCgCAxIiAI2KA+7JgJJuLC0dOEdAlk0BHJ2AeQ0LIOIAABAAACQABAAAIAAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15FN2O2/c18-13-3-1-2-12-14(7-9-20-17(12)13)19-8-6-11-4-5-15(21)16(22)10-11/h1-5,7,9-10,21-22H,6,8H2,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
HUNSLRFPVSHEFO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
298.11175589

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15FN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
298.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=CN=C2C(=C1)F)NCCC3=CC(=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=CN=C2C(=C1)F)NCCC3=CC(=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
65.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.11175589

> <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  11  8
10  15  8
11  16  8
12  17  8
13  19  8
14  18  8
15  20  8
16  22  8
17  21  8
18  21  8
20  22  8
5  11  8
5  19  8
8  10  8
8  13  8
9  12  8
9  14  8

$$$$