9594974
  -OEChem-04262416472D

 39 41  0     0  0  0  0  0  0999 V2000
   10.7282    3.2673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611    0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -3.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -3.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -2.6957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9594974

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAYAAAADAzBng4yxvJqFACgAzRjRACSjCAhIiAYmCA2bJgMJuLE8duENChk2BHI6AewwLAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-(4-fluorophenyl)methyleneamino]-6-methoxy-2-methyl-quinolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-(4-fluorophenyl)methylideneamino]-6-methoxy-2-methyl-4-quinolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-(4-fluorophenyl)methylideneamino]-6-methoxy-2-methylquinolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[(E)-(4-fluorophenyl)methylideneamino]-6-methoxy-2-methylquinolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-(4-fluorophenyl)methylideneamino]-6-methoxy-2-methyl-quinolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(E)-(4-fluorobenzylidene)amino]-(6-methoxy-2-methyl-4-quinolyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16FN3O/c1-12-9-18(16-10-15(23-2)7-8-17(16)21-12)22-20-11-13-3-5-14(19)6-4-13/h3-11H,1-2H3,(H,21,22)/b20-11+

> <PUBCHEM_IUPAC_INCHIKEY>
FCIINDKJSDJDMO-RGVLZGJSSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
309.12774030

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16FN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
309.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C2C=C(C=CC2=N1)OC)NN=CC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C2C=C(C=CC2=N1)OC)N/N=C/C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.12774030

> <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>
1

> <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
12  14  8
13  14  8
16  18  8
16  19  8
18  21  8
19  22  8
21  23  8
22  23  8
3  11  8
3  7  8
6  7  8
6  8  8
6  9  8
7  12  8
8  10  8
9  13  8

$$$$