70205690
  -OEChem-04232423552D

 66 69  0     1  0  0  0  0  0999 V2000
   12.3739   -3.5272    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.1174   -2.5473    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4728    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.6882    2.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6766   -0.5074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5272    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5368   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4085   -0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2687   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -3.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -3.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1361   -0.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    2.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    3.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    3.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9847   -2.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4157    0.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8092   -0.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 36  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  2  0  0  0  0
  6 24  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 28  1  0  0  0  0
  9 31  1  0  0  0  0
  9 59  1  0  0  0  0
 10 28  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 25  2  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 58  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 64  1  0  0  0  0
 33 35  2  0  0  0  0
 33 65  1  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 35 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70205690

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
694

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADC7hni43/vfIFACoAybzbACCiCkxJ6AJ2CC+7piPLuLF+/uHPCru0Bva6Cew0LMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[2-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]-1-piperidyl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[3-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-quinazolinyl]oxy]propyl]-1-piperidinyl]acetic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[2-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-1-yl]acetate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[2-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-1-yl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[2-[3-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl]oxypropyl]piperidin-1-yl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperidino]acetic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H30ClFN4O4/c1-34-23-14-22-19(26(30-16-29-22)31-17-8-9-21(28)20(27)12-17)13-24(23)36-11-5-7-18-6-3-4-10-32(18)15-25(33)35-2/h8-9,12-14,16,18H,3-7,10-11,15H2,1-2H3,(H,29,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
MHGWKXWMAACTLA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
516.1939613

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30ClFN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
517.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCC4CCCCN4CC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCC4CCCCN4CC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
85.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.1939613

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  28  8
10  29  8
11  16  3
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
25  28  8
26  27  8
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8
8  27  8
8  29  8

$$$$