52916904
  -OEChem-04252401072D

 37 39  0     0  0  0  0  0  0999 V2000
   10.7243    1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0275    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    0.6601    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    2.3882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8708   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4723   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5893    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 24  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52916904

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AcAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHQIQAAAADArBHzwz8PbIEACgAyZiZACCgCkhB6AJmKA4ZpiIKKLB29GEJAhokALIyCcQgAAOQAAAYAACAACAAADAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-chloro-4-fluoro-phenyl)-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-chloro-4-fluorophenyl)-N-ethyl-7-(trifluoromethyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-chloro-4-fluorophenyl)-<I>N</I>-ethyl-7-(trifluoromethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(3-chloro-4-fluorophenyl)-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-chloranyl-4-fluoranyl-phenyl)-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(3-chloro-4-fluoro-phenyl)-7-(trifluoromethyl)quinazolin-4-yl]-ethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12ClF4N3/c1-2-23-16-11-5-4-10(17(20,21)22)8-14(11)24-15(25-16)9-3-6-13(19)12(18)7-9/h3-8H,2H2,1H3,(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
YRCCCKHNBDNXBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
369.0655877

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12ClF4N3

> <PUBCHEM_MOLECULAR_WEIGHT>
369.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=NC(=NC2=C1C=CC(=C2)C(F)(F)F)C3=CC(=C(C=C3)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=NC(=NC2=C1C=CC(=C2)C(F)(F)F)C3=CC(=C(C=C3)F)Cl

> <PUBCHEM_CACTVS_TPSA>
37.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.0655877

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  13  8
12  16  8
14  16  8
17  20  8
17  21  8
20  23  8
21  24  8
23  25  8
24  25  8
7  10  8
7  15  8
8  11  8
8  15  8
9  10  8
9  11  8
9  14  8

$$$$