55830574
  -OEChem-05092423402D

 49 52  0     0  0  0  0  0  0999 V2000
    5.8981    4.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    2.7010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -3.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -3.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -3.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -1.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -5.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 42  1  0  0  0  0
  7 17  2  0  0  0  0
  7 22  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  2  0  0  0  0
  9 18  2  0  0  0  0
  9 24  1  0  0  0  0
 10 20  1  0  0  0  0
 10 24  2  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 26  2  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 22 44  1  0  0  0  0
 23 27  1  0  0  0  0
 23 45  1  0  0  0  0
 24 29  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55830574

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAACx/AAAHQAQAAAADAjBHxQ98PfIEACgAzZnZACCgCkxAqAJ2KA4ZJiIaKLA2dGUJAhokALIyCcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl]-2-(trifluoromethyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(2-pyrimidyl)piperazino]ethyl-[2-(trifluoromethyl)quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20F3N7/c20-19(21,22)17-26-15-5-2-1-4-14(15)16(27-17)23-8-9-28-10-12-29(13-11-28)18-24-6-3-7-25-18/h1-7H,8-13H2,(H,23,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
DRKIWBDLBSGFBW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
403.17322815

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20F3N7

> <PUBCHEM_MOLECULAR_WEIGHT>
403.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CCNC2=NC(=NC3=CC=CC=C32)C(F)(F)F)C4=NC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CCNC2=NC(=NC3=CC=CC=C32)C(F)(F)F)C4=NC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.17322815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  20  8
10  24  8
18  19  8
19  20  8
19  23  8
20  26  8
21  25  8
22  25  8
23  27  8
26  28  8
27  28  8
7  17  8
7  22  8
8  17  8
8  21  8
9  18  8
9  24  8

$$$$