70178347
  -OEChem-04272400432D

 56 58  0     1  0  0  0  0  0999 V2000
   11.6532   -5.0373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1894   -4.9972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125   -2.9973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241    0.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301   -1.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0373    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3301   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241   -1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727   -3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0611   -4.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9444   -3.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9213   -5.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8046   -3.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7931   -4.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    5.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    5.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    1.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    1.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    2.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720   -3.3011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516   -2.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -2.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -2.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9142   -5.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3451   -3.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 29  1  0  0  0  0
  6 22  2  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 49  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  2  0  0  0  0
 10 23  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 24  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70178347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
625

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwIQAAAADE7hni43/vbIFACoAyZjfACCiCkxJ6AJ2KA+7pmNLuLF+9uOPCru1hvK6Cew0BMOIEBBAgACQABAgIIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl N-[1-[4-(4-chloro-2-fluoro-anilino)-6-methoxy-quinazolin-7-yl]oxyethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[[4-(4-chloro-2-fluoroanilino)-6-methoxy-7-quinazolinyl]oxy]ethyl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl <I>N</I>-[1-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethyl]carbamate

> <PUBCHEM_IUPAC_NAME>
tert-butyl N-[1-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl N-[1-[4-[(4-chloranyl-2-fluoranyl-phenyl)amino]-6-methoxy-quinazolin-7-yl]oxyethyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-[4-(4-chloro-2-fluoro-anilino)-6-methoxy-quinazolin-7-yl]oxyethyl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24ClFN4O4/c1-12(27-21(29)32-22(2,3)4)31-19-10-17-14(9-18(19)30-5)20(26-11-25-17)28-16-7-6-13(23)8-15(16)24/h6-12H,1-5H3,(H,27,29)(H,25,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
VIHLDFJMTJBTSY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
462.1470111

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24ClFN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
462.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(NC(=O)OC(C)(C)C)OC1=C(C=C2C(=C1)N=CN=C2NC3=C(C=C(C=C3)Cl)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(NC(=O)OC(C)(C)C)OC1=C(C=C2C(=C1)N=CN=C2NC3=C(C=C(C=C3)Cl)F)OC

> <PUBCHEM_CACTVS_TPSA>
94.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.1470111

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
10  23  8
10  26  8
15  24  3
16  18  8
16  21  8
16  23  8
17  19  8
17  20  8
18  20  8
19  21  8
25  27  8
25  28  8
27  30  8
28  31  8
30  32  8
31  32  8
9  18  8
9  26  8

$$$$