69006482
  -OEChem-05072402052D

 69 73  0     0  0  0  0  0  0999 V2000
   13.8654   -2.4344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.9445   -1.0046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5832    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6089   -1.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -3.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -0.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1682    0.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1797    3.6547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0858    2.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5537    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6877    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2858    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6050    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1983   -0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4198    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2858    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742    2.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5537    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1797    1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970   -1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4198    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0284    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0168   -0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9001    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0858    3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7487   -0.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770   -1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7603    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4807   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3408   -1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2126   -0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3293   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0728   -1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1895   -2.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0612   -2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550   -1.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999   -0.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4198    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6453    2.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0168    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884    1.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538   -2.1325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986   -1.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393   -0.0989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4198    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458   -1.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009   -1.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6277    0.2817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4763   -1.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9073    1.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6215    3.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3008    0.3592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8847   -0.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0876   -0.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2198   -0.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7888   -2.7782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -4.1687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -3.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823   -3.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5945   -2.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -3.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -4.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 38  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 29  1  0  0  0  0
  4 33  1  0  0  0  0
  5 30  1  0  0  0  0
  5 37  1  0  0  0  0
  6 30  2  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  7 50  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  8 54  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  2  0  0  0  0
 10 20  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  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
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 51  1  0  0  0  0
 24 30  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 31  1  0  0  0  0
 26 55  1  0  0  0  0
 27 32  2  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 58  1  0  0  0  0
 33 34  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 38  1  0  0  0  0
 35 61  1  0  0  0  0
 36 39  2  0  0  0  0
 36 62  1  0  0  0  0
 37 41  1  0  0  0  0
 37 63  1  0  0  0  0
 37 64  1  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
 39 65  1  0  0  0  0
 40 66  1  0  0  0  0
 41 67  1  0  0  0  0
 41 68  1  0  0  0  0
 41 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69006482

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
814

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQAEAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAAAACx/AAAHwIQAAAADA7hni43/vbIFECoA6bzbACCiCk1J+AJ2KG+b9iOLvvF//uHPSju0BPY6ae42fOeCEACAAICCAAQgAQABAQQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-furyl]methylamino]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-quinazolinyl]-2-furanyl]methylamino]propanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propanoate

> <PUBCHEM_IUPAC_NAME>
ethyl 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-[[5-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]amino]quinazolin-6-yl]furan-2-yl]methylamino]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]quinazolin-6-yl]-2-furyl]methylamino]propionic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H28ClFN4O4/c1-2-39-30(38)12-13-34-17-24-8-11-28(41-24)21-6-9-27-25(15-21)31(36-19-35-27)37-23-7-10-29(26(32)16-23)40-18-20-4-3-5-22(33)14-20/h3-11,14-16,19,34H,2,12-13,17-18H2,1H3,(H,35,36,37)

> <PUBCHEM_IUPAC_INCHIKEY>
LHZCYKCKYYSLIJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
574.1783112

> <PUBCHEM_MOLECULAR_FORMULA>
C31H28ClFN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
575.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl

> <PUBCHEM_CACTVS_TPSA>
98.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
574.1783112

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  20  8
10  28  8
11  16  8
11  19  8
12  18  8
13  16  8
13  17  8
13  20  8
14  21  8
17  23  8
18  21  8
19  23  8
25  26  8
25  27  8
26  31  8
27  32  8
29  31  8
29  32  8
3  12  8
3  14  8
34  35  8
34  36  8
35  38  8
36  39  8
38  40  8
39  40  8
9  17  8
9  28  8

$$$$