56643214
  -OEChem-04232409322D

 58 60  0     1  0  0  0  0  0999 V2000
    8.0151    1.4719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    9.5918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   10.9578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882    9.2258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    3.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    2.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203   10.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7543   11.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    3.5602    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.8999    5.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938    6.6295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8424    3.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    5.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938    4.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8309    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    6.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678    5.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6330    1.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1105    3.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338    6.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678    6.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3130    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5876    1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8999    6.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3131    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    3.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    4.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124    2.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882   10.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7543   10.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4517    2.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0612    3.6303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338    3.9748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8067    3.6107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700    2.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143    2.5298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338    7.2148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    6.4048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7724    1.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1794    1.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4028    2.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4356    6.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429    0.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    5.6080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    4.3232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    0.8423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    1.9728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814    0.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572   10.4018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 28  1  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
  4 35  1  0  0  0  0
  5 24  1  0  0  0  0
  5 30  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 32  2  0  0  0  0
  8 36  1  0  0  0  0
  8 58  1  0  0  0  0
  9 36  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  2  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 29  2  0  0  0  0
 25 28  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  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 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 52  1  0  0  0  0
 33 34  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56643214

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
649

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAASJAAAA8QAAAAAAAAACx/gAAHwQACAAADAzl3ha3/fcIFkisA6bzbAKDiKk1KrBJ2Dl+bNiNLrLk/d+GPSjswBPq6aeY///+CAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 5-[4-[methyl-[(3-methyl-2-thienyl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[4-[methyl-[(3-methyl-2-thiophenyl)methyl]amino]-6-quinazolinyl]-2-furancarboxylic acid ethyl ester;2,2,2-trifluoroacetic acid

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[4-[methyl-[(3-methyl-2-thienyl)methyl]amino]quinazolin-6-yl]furan-2-carboxylic acid ethyl ester;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O3S.C2HF3O2/c1-4-27-22(26)19-8-7-18(28-19)15-5-6-17-16(11-15)21(24-13-23-17)25(3)12-20-14(2)9-10-29-20;3-2(4,5)1(6)7/h5-11,13H,4,12H2,1-3H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
AJKGNEOPPWOCJW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
521.12322647

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22F3N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
521.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3N(C)CC4=C(C=CS4)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=C3N(C)CC4=C(C=CS4)C.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
521.12322647

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  16  8
1  28  8
11  15  8
11  27  8
12  17  8
12  27  8
14  15  8
14  17  8
14  18  8
16  20  8
17  22  8
18  19  8
19  23  8
20  25  8
22  23  8
24  29  8
25  28  8
29  31  8
30  31  8
5  24  8
5  30  8

$$$$