56643211
  -OEChem-04252410262D

 49 51  0     0  0  0  0  0  0999 V2000
    3.8459    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    8.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3305    6.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6797    8.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5974   10.2684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   11.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   10.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653   10.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    9.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913    9.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    9.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   11.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399    8.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653   11.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   11.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284    7.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857   10.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126    6.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0105    5.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    8.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    9.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5974   11.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106    5.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    4.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    9.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492    8.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7587    8.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284   11.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392    8.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   12.4092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   10.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252    6.8647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    7.6648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986    7.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    8.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1331   11.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404    5.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    4.5258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9475    4.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0947    5.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6 31  1  0  0  0  0
  6 49  1  0  0  0  0
  7 31  2  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 36  1  0  0  0  0
  9 14  2  0  0  0  0
  9 27  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  2  0  0  0  0
 22 38  1  0  0  0  0
 23 28  1  0  0  0  0
 23 39  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56643211

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAAAAAAAAAAAAAAAAAAASJAAAA8QAAAAAAAAACx/gAAHwAQCAAADAzhnhY3/PbIFkCoA67z7ACCiCk1IqAJ2KG+bNiOLrLE/fuHPSjswBPY6aeY2fKOiAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2-methyl-3-furyl)-N-[(5-methyl-2-furyl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2-methyl-3-furanyl)-N-[(5-methyl-2-furanyl)methyl]-4-quinazolinamine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2-methylfuran-3-yl)-<I>N</I>-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-methyl-2-furyl)methyl-[6-(2-methyl-3-furyl)quinazolin-4-yl]amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N3O2.C2HF3O2/c1-12-3-5-15(24-12)10-20-19-17-9-14(16-7-8-23-13(16)2)4-6-18(17)21-11-22-19;3-2(4,5)1(6)7/h3-9,11H,10H2,1-2H3,(H,20,21,22);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
MYINLBSSVUPAPJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
433.12494055

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18F3N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
433.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)CNC2=NC=NC3=C2C=C(C=C3)C4=C(OC=C4)C.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)CNC2=NC=NC3=C2C=C(C=C3)C4=C(OC=C4)C.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.12494055

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  16  8
10  27  8
11  13  8
11  14  8
11  16  8
12  13  8
12  18  8
15  20  8
15  22  8
16  19  8
18  19  8
21  23  8
22  26  8
23  28  8
24  28  8
4  20  8
4  26  8
5  21  8
5  24  8
9  14  8
9  27  8

$$$$