56643213
  -OEChem-05092422542D

 54 56  0     0  0  0  0  0  0999 V2000
    8.3131    1.3331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311   10.4078    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971   11.7739    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971   10.0418    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    4.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    2.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292   10.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   12.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    4.3760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938    7.4452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8999    5.8897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6330    2.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    5.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678    5.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    6.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938    5.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678    6.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338    7.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8424    3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    5.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8309    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    5.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8999    6.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151    2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3130    1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124    3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    2.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971   10.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   11.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338    4.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    7.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338    8.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4418    4.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4517    3.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0612    4.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    6.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    5.1390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4356    7.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4277    2.4861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3857    0.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2500    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    0.8644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    1.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    2.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    2.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814    1.5554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7661   11.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 30  1  0  0  0  0
  6 32  1  0  0  0  0
  7 30  2  0  0  0  0
  8 35  1  0  0  0  0
  8 54  1  0  0  0  0
  9 35  2  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 39  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  2  0  0  0  0
 12 18  2  0  0  0  0
 12 27  1  0  0  0  0
 13 24  1  0  0  0  0
 13 29  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  2  0  0  0  0
 25 30  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 31  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 33  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56643213

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
623

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYBAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAACx/gAAHwQQCAAADAzl3ha3/fbIFkisA6bzbAKC+Kl1KrgJ2LV+bNiNbrLk/d+WPSjswBPq6aeY///+CAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 5-[4-[(2-methylthiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[4-[(2-methyl-4-thiazolyl)methylamino]-6-quinazolinyl]-2-furancarboxylic acid ethyl ester;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 5-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[4-[(2-methylthiazol-4-yl)methylamino]quinazolin-6-yl]furan-2-carboxylic acid ethyl ester;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N4O3S.C2HF3O2/c1-3-26-20(25)18-7-6-17(27-18)13-4-5-16-15(8-13)19(23-11-22-16)21-9-14-10-28-12(2)24-14;3-2(4,5)1(6)7/h4-8,10-11H,3,9H2,1-2H3,(H,21,22,23);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
UKCALWNCLPWCIB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
508.10282538

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19F3N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
508.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NCC4=CSC(=N4)C.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NCC4=CSC(=N4)C.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
508.10282538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
1  28  8
1  29  8
11  17  8
11  27  8
12  18  8
12  27  8
13  24  8
13  29  8
14  16  8
14  17  8
14  18  8
15  16  8
15  20  8
17  21  8
19  23  8
20  21  8
23  26  8
24  28  8
25  26  8
5  19  8
5  25  8

$$$$