44143226
  -OEChem-04262415342D

 43 44  0     0  0  0  0  0  0999 V2000
    4.6990    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.6909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3591    5.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3591    7.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652    7.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652    6.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    6.7160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    6.7160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    8.1658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    8.1658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    5.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3519    8.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009    7.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009    5.8580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  1  0  0  0  0
  4 41  1  0  0  0  0
  5 27  1  0  0  0  0
  5 43  1  0  0  0  0
  6 27  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  2  0  0  0  0
  9 21  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44143226

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
383

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx/AAAHwAQCAAADAzBnhQ8zvLIEgCoAzT3TASCgCAxYiAI2KA/bJgKJuLSkZOEcAhm0BnY2AeQ0LMOAACBQgACEAAAAQKEAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[2-(3-pyridyl)ethylamino]quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-[2-(3-pyridinyl)ethylamino]-8-quinolinol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2-pyridin-3-ylethylamino)quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
6-(2-pyridin-3-ylethylamino)quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(2-pyridin-3-ylethylamino)quinolin-8-ol;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[2-(3-pyridyl)ethylamino]quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N3O.C2HF3O2/c20-15-10-14(9-13-4-2-7-19-16(13)15)18-8-5-12-3-1-6-17-11-12;3-2(4,5)1(6)7/h1-4,6-7,9-11,18,20H,5,8H2;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
IVGIMCNYFDQQRZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
379.11437587

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16F3N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
379.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=CC(=CC(=C2N=C1)O)NCCC3=CN=CC=C3.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=CC(=CC(=C2N=C1)O)NCCC3=CN=CC=C3.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
95.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.11437587

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
12  14  8
12  17  8
13  14  8
13  16  8
13  19  8
15  20  8
15  21  8
16  18  8
17  18  8
19  22  8
20  24  8
22  23  8
24  25  8
8  16  8
8  23  8
9  21  8
9  25  8

$$$$