44143218
  -OEChem-04192405552D

 37 38  0     0  0  0  0  0  0999 V2000
    3.8329    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270    5.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270    7.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331    7.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331    6.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.3120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.3120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    8.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    7.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    5.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.3120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 25  1  0  0  0  0
  5 37  1  0  0  0  0
  6 25  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  2  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44143218

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
357

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx/AAAHwAQCAAADAzBnhQ8zvLIEgCoAzT3TASCgCAxciAI2CA/fJgKZuLSkZOUcAhm0BnY2AeQ0LMOAACBQgACEAAAAQKEAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(3-pyridylamino)quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-(3-pyridinylamino)-8-quinolinol;2,2,2-trifluoroacetic acid

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(3-pyridylamino)quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11N3O.C2HF3O2/c18-13-8-12(17-11-4-2-5-15-9-11)7-10-3-1-6-16-14(10)13;3-2(4,5)1(6)7/h1-9,17-18H;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
XMNBIUHEUSRSIR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
351.08307574

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12F3N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
351.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=CC(=CC(=C2N=C1)O)NC3=CN=CC=C3.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=CC(=CC(=C2N=C1)O)NC3=CN=CC=C3.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
95.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.08307574

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  12  8
10  13  8
10  16  8
11  13  8
11  15  8
12  14  8
14  15  8
16  18  8
17  20  8
17  21  8
18  19  8
20  22  8
22  23  8
8  12  8
8  19  8
9  21  8
9  23  8

$$$$