57715331
  -OEChem-05062409022D

 60 63  0     0  0  0  0  0  0999 V2000
   12.4603   -2.5600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.5600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    2.4400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603    1.4400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4603    1.4400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 45  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 46  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  2  0  0  0  0
  9 18  2  0  0  0  0
  9 23  1  0  0  0  0
 10 22  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  2  0  0  0  0
 25 28  2  0  0  0  0
 25 49  1  0  0  0  0
 27 28  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 31 32  2  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57715331

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gcAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHQIQAAAADCrBHjwz8PfIEACgAyZiZACCgCkhB6AJmKA4ZpiIKKLB29GEJAhokALIyCcQgIAOhAAAIAASAAAIAQBAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2-[4-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N4,N4-dimethyl-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N2-[4-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N4,N4-dimethylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>N</I>-[4-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-4-<I>N</I>,4-<I>N</I>-dimethylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
2-N-[4-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2-[4-[[3-chloranyl-2-fluoranyl-6-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N4,N4-dimethyl-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[[4-[[3-chloro-2-fluoro-6-(trifluoromethyl)benzyl]amino]cyclohexyl]amino]quinazolin-4-yl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26ClF4N5/c1-34(2)22-16-5-3-4-6-20(16)32-23(33-22)31-15-9-7-14(8-10-15)30-13-17-18(24(27,28)29)11-12-19(25)21(17)26/h3-6,11-12,14-15,30H,7-10,13H2,1-2H3,(H,31,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
FESZDEIQKGMFMJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
495.1812862

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26ClF4N5

> <PUBCHEM_MOLECULAR_WEIGHT>
495.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)NCC4=C(C=CC(=C4F)Cl)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)NCC4=C(C=CC(=C4F)Cl)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
53.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.1812862

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
19  20  8
19  21  8
20  25  8
21  27  8
22  24  8
23  24  8
23  29  8
24  30  8
25  28  8
27  28  8
29  31  8
30  32  8
31  32  8
8  18  8
8  22  8
9  18  8
9  23  8

$$$$