53338816
  -OEChem-05082418112D

 40 41  0     0  0  0  0  0  0999 V2000
    8.8522    3.0320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862    3.3980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8522    4.7640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0843    3.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2182    5.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    1.2753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    3.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3522    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2182    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    4.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    4.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    3.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    3.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    1.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6212    4.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5 26  1  0  0  0  0
  5 40  1  0  0  0  0
  6 26  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  2  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53338816

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx/AAAHwAQCAAADAzBnhQ8zvLIEgCoAzT3TASCgCAxciAI2KA/fJgKZuLSkZOUcAhk0BHY2AeQ0LIOoAABQAASEABAAAKAACQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(3-pyridylamino)methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(3-pyridinylamino)methyl]-8-quinolinol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(pyridin-3-ylamino)methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
5-[(pyridin-3-ylamino)methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(pyridin-3-ylamino)methyl]quinolin-8-ol;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(3-pyridylamino)methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N3O.C2HF3O2/c19-14-6-5-11(13-4-2-8-17-15(13)14)9-18-12-3-1-7-16-10-12;3-2(4,5)1(6)7/h1-8,10,18-19H,9H2;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
KTGJSIYOYPANLO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
365.09872580

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14F3N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
365.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CN=C1)NCC2=C3C=CC=NC3=C(C=C2)O.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CN=C1)NCC2=C3C=CC=NC3=C(C=C2)O.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
95.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.09872580

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  11  8
10  14  8
11  13  8
11  16  8
13  15  8
14  17  8
15  17  8
16  19  8
18  21  8
18  22  8
19  20  8
21  23  8
23  24  8
8  13  8
8  20  8
9  22  8
9  24  8

$$$$