56643210
  -OEChem-05042418052D

 50 52  0     0  0  0  0  0  0999 V2000
    4.1143    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    8.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8674    6.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2166    8.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342   10.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281   11.8235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342   10.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021   10.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    9.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    9.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0768    8.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361    9.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682   11.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    7.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   10.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    8.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494    6.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    9.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5474    5.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1342   11.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5474    5.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    7.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258    4.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    9.1688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860    8.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    8.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761    8.4505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652   11.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682   12.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937   10.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    6.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368    9.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772    5.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6699   11.6217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    7.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483    7.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    4.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    4.3783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315    5.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 21  1  0  0  0  0
  5 26  1  0  0  0  0
  6 29  1  0  0  0  0
  6 49  1  0  0  0  0
  7 32  1  0  0  0  0
  7 50  1  0  0  0  0
  8 32  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  2  0  0  0  0
 10 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 29  1  0  0  0  0
 24 28  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 43  1  0  0  0  0
 28 42  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56643210

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAAAAAAAAAAAAAAAAAAASJAAAA8QAAAAAAAAACx/gAAHwAQCAAADAzhnhY3/PbIFkCoA6bzbAKCiCk1IqAJ2KH+bNiPPrLE/fuHfSjswBPb+aeY/feeCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-[4-[(5-methyl-2-furyl)methylamino]quinazolin-6-yl]-2-furyl]methanol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[5-[4-[(5-methyl-2-furanyl)methylamino]-6-quinazolinyl]-2-furanyl]methanol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
[5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-tris(fluoranyl)ethanoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N3O3.C2HF3O2/c1-12-2-4-14(24-12)9-20-19-16-8-13(3-6-17(16)21-11-22-19)18-7-5-15(10-23)25-18;3-2(4,5)1(6)7/h2-8,11,23H,9-10H2,1H3,(H,20,21,22);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
FVSFJMRNUIYTDP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
449.11985517

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18F3N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
449.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC=C(O4)CO.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC=C(O4)CO.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.11985517

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  14  8
10  27  8
11  16  8
11  27  8
12  14  8
12  15  8
12  16  8
13  15  8
13  19  8
16  20  8
18  22  8
19  20  8
21  24  8
22  25  8
23  25  8
24  28  8
26  28  8
4  18  8
4  23  8
5  21  8
5  26  8

$$$$