56846682
  -OEChem-04252410312D

 40 42  0     1  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  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
    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
    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
    3.8000   -2.5427    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
    2.9061   -1.0080    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
    5.5321   -2.5427    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
    8.1301    1.9573    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
    7.2641    3.4573    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
    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
    7.2641    0.8373    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
    5.8612    3.2673    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
    7.2641    4.0773    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 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 39  1  0  0  0  0
  3 23  1  0  0  0  0
  3 40  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  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  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  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
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 33  1  0  0  0  0
 16 21  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846682

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAACAAADAzBngw+xvMIEgCgAzRnRACCgCAxIiAI2CA+7JgJJuLC0dOEdAlkwBHJ2AeQ0LIOIAABAAACQABAAAIAAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17FN2O2/c1-21(10-8-12-5-6-16(22)17(23)11-12)15-7-9-20-18-13(15)3-2-4-14(18)19/h2-7,9,11,22-23H,8,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JIPOILNGAJDHIO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
312.12740595

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17FN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
312.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCC1=CC(=C(C=C1)O)O)C2=C3C=CC=C(C3=NC=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCC1=CC(=C(C=C1)O)O)C2=C3C=CC=C(C3=NC=C2)F

> <PUBCHEM_CACTVS_TPSA>
56.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.12740595

> <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  14  8
10  16  8
12  18  8
13  17  8
14  19  8
15  20  8
16  21  8
18  22  8
19  23  8
20  22  8
21  23  8
5  12  8
5  17  8
8  13  8
8  9  8
9  12  8
9  15  8

$$$$