69797426
  -OEChem-05052423552D

 61 64  0     1  0  0  0  0  0999 V2000
   15.0583   -3.7704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -3.7704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641    1.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3262    1.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    1.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -0.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    2.7704    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8680    1.2738    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320    1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    3.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8342    1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8342   -0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3262   -1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3262   -3.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3262    2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140    2.1571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    2.8489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287    0.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    3.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322    1.5858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637    0.2903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608    0.2873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324    1.7338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353    1.7369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    3.7680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    4.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    3.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958    0.2837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928    0.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8414    1.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3924   -0.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8414   -1.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0573   -2.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3262   -1.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3262   -4.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292   -1.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9462    2.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3262    2.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7062    2.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 26  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8 25  1  0  0  0  0
  8 27  1  0  0  0  0
  8 55  1  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  2  0  0  0  0
 21 53  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 54  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69797426

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADB7hni4z9vfIFACgAyZiZACCiCkhJ6AJmCA+bpiOLuLF+9uHPCju0BvY6CeQ0AMOIABAAgACAABAAIAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-chloro-2-fluoro-phenyl)-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-2-methoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-chloro-2-fluorophenyl)-7-[3-(2,6-dimethyl-4-morpholinyl)propoxy]-2-methoxy-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-chloro-2-fluorophenyl)-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-2-methoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(4-chloro-2-fluorophenyl)-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-2-methoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chloranyl-2-fluoranyl-phenyl)-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-2-methoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-chloro-2-fluoro-phenyl)-[7-[3-(2,6-dimethylmorpholino)propoxy]-2-methoxy-quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28ClFN4O3/c1-15-13-30(14-16(2)33-15)9-4-10-32-18-6-7-19-22(12-18)28-24(31-3)29-23(19)27-21-8-5-17(25)11-20(21)26/h5-8,11-12,15-16H,4,9-10,13-14H2,1-3H3,(H,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
ZJPWAUVJSNZFOB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
474.1833966

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28ClFN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
475.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CC(O1)C)CCCOC2=CC3=C(C=C2)C(=NC(=N3)OC)NC4=C(C=C(C=C4)Cl)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(CC(O1)C)CCCOC2=CC3=C(C=C2)C(=NC(=N3)OC)NC4=C(C=C(C=C4)Cl)F

> <PUBCHEM_CACTVS_TPSA>
68.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.1833966

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
12  16  3
13  17  3
19  20  8
19  21  8
20  23  8
21  24  8
22  23  8
22  24  8
22  25  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
7  23  8
7  26  8
9  25  8
9  26  8

$$$$