70454269
  -OEChem-05102416372D

 54 57  0     1  0  0  0  0  0999 V2000
   11.5942    0.1550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.1550    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.8622    1.1550    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8622    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    1.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    1.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.1815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  2  0  0  0  0
  9 17  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 22  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70454269

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAQAAAADCzBng4z9vdIFACoAydydACCiCkhIqAJmCG+7JiNbqrE+fuUNCpu0BvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-(2-fluorophenyl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-fluorophenyl)-2-piperazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-(2-fluorophenyl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-(2-fluorophenyl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-4-(2-fluorophenyl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-(2-fluorophenyl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23FN6O3/c1-30-17-9-12-14(10-18(17)31-2)25-21(26-19(12)23)28-8-7-27(11-16(28)20(24)29)15-6-4-3-5-13(15)22/h3-6,9-10,16H,7-8,11H2,1-2H3,(H2,24,29)(H2,23,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
GXRMHDXUHWSWLE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
426.18156678

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23FN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
426.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3C(=O)N)C4=CC=CC=C4F)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3C(=O)N)C4=CC=CC=C4F)N)OC

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.18156678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  17  3
15  18  8
15  19  8
18  23  8
19  24  8
20  21  8
20  26  8
21  22  8
21  27  8
23  25  8
24  25  8
26  28  8
27  29  8
28  29  8
7  16  8
7  20  8
8  16  8
8  22  8

$$$$