70205822
  -OEChem-04252404452D

 65 68  0     1  0  0  0  0  0999 V2000
   14.1059   -3.5272    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.8494   -2.5473    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202    2.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4087   -0.5074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.0064    0.0000 N   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
    7.1962   -0.4728    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   -0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0272    0.0000 C   0  0  3  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
    4.5981   -0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4728    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
   10.6603    0.5272    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
   11.5263    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202    0.4926    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
   13.3263    2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2688   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2573   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1406   -0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1175   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0008   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9892   -2.0373    0.0000 C   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
    7.4082   -1.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    3.0642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.9903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8682   -0.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8620    2.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    3.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    3.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7168   -2.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1478    0.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5413   -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 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  4 28  1  0  0  0  0
  5 20  2  0  0  0  0
  6 23  1  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 26  1  0  0  0  0
  9 29  2  0  0  0  0
 10 27  1  0  0  0  0
 10 31  1  0  0  0  0
 10 58  1  0  0  0  0
 11 27  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  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 63  1  0  0  0  0
 33 35  2  0  0  0  0
 33 64  1  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70205822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
703

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADA7hni43/vfIFACoAybzbACCiCkxJ6AJ2CC+7piPbuLF+/ufPCru0Bva6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[1-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazino]acetic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29ClFN5O4/c1-4-23(32-9-7-31(8-10-32)14-24(33)35-3)36-22-12-17-20(13-21(22)34-2)28-15-29-25(17)30-16-5-6-19(27)18(26)11-16/h5-6,11-13,15,23H,4,7-10,14H2,1-3H3,(H,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
WWJYOEDFWYKYRW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
517.1892103

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29ClFN5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
518.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(N1CCN(CC1)CC(=O)OC)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(N1CCN(CC1)CC(=O)OC)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
517.1892103

> <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>
11  27  8
11  29  8
16  17  3
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
24  27  8
25  26  8
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8
9  26  8
9  29  8

$$$$