56643215
  -OEChem-04182421032D

 54 57  0     1  0  0  0  0  0999 V2000
    7.5341    1.3331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   10.4063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   11.7723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076   10.0403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    5.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    4.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396   10.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   12.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032    4.3760    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1208    5.8897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148    7.4452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    2.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    5.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148    5.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    5.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208    6.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0634    3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    6.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    7.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    5.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    4.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    3.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    4.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    3.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208    6.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361    2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5340    1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1124    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   10.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   11.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    4.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6727    3.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2822    4.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518    7.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    8.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    6.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    4.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277    4.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910    3.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6352    3.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    3.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6566    7.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6487    2.4861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6066    0.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4710    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    0.8644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766   11.2163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 32  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 23  1  0  0  0  0
  5 30  1  0  0  0  0
  6 26  1  0  0  0  0
  6 30  1  0  0  0  0
  7 35  1  0  0  0  0
  7 54  1  0  0  0  0
  8 35  2  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 29  1  0  0  0  0
 11 18  1  0  0  0  0
 11 29  2  0  0  0  0
 12 27  1  0  0  0  0
 12 32  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 19 27  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 27 31  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 33  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>
56643215

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYBAAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAEix/AAAHwQACAAADAzF3he3//cIFgisAybzbACC+KlxKrgJ2DQ+7JidbqLk+du0NCpswBPu6CeQwPAOqAADAAACQABQAAYAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylthiazol-4-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-4-thiazolyl)methyl]-4-quinazolinamine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(1,3-benzodioxol-5-yl)-<I>N</I>-methyl-<I>N</I>-[(2-methyl-1,3-thiazol-4-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinazolin-4-amine;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]-methyl-[(2-methylthiazol-4-yl)methyl]amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18N4O2S.C2HF3O2/c1-13-24-16(10-28-13)9-25(2)21-17-7-14(3-5-18(17)22-11-23-21)15-4-6-19-20(8-15)27-12-26-19;3-2(4,5)1(6)7/h3-8,10-11H,9,12H2,1-2H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
LFPKYLXUDIGBIE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
504.10791076

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19F3N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
504.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CS1)CN(C)C2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CS1)CN(C)C2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.10791076

> <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  31  8
1  32  8
10  14  8
10  29  8
11  18  8
11  29  8
12  27  8
12  32  8
13  14  8
13  16  8
13  18  8
15  16  8
15  20  8
17  22  8
17  24  8
18  21  8
20  21  8
22  23  8
23  26  8
24  28  8
26  28  8
27  31  8

$$$$