69668855
  -OEChem-04232414522D

 63 67  0     0  0  0  0  0  0999 V2000
    9.6264   -6.1018    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3699   -5.1219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076    4.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    3.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407   -0.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9292   -3.0820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468   -1.5682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565    4.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    4.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507    5.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    2.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428    6.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407   -2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468   -0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7893   -3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7778   -4.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6611   -3.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6380   -5.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5213   -3.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5097   -4.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476    5.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    5.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440    2.9506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904    3.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385    3.8622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813    2.2598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609    2.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793    4.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    5.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493    6.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1139    6.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364    5.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    0.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    0.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    1.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887   -3.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0687   -3.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373   -4.8957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6683   -2.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0618   -3.3082    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  9  1  0  0  0  0
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  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
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  8 21  1  0  0  0  0
  9 18  2  0  0  0  0
 10 26  1  0  0  0  0
 10 29  2  0  0  0  0
 11 28  1  0  0  0  0
 11 30  1  0  0  0  0
 11 56  1  0  0  0  0
 12 28  2  0  0  0  0
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 13 15  1  0  0  0  0
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 13 38  1  0  0  0  0
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 14 39  1  0  0  0  0
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 17 46  1  0  0  0  0
 19 47  1  0  0  0  0
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 27 55  1  0  0  0  0
 29 57  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
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 31 60  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69668855

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
745

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAQAAAAA8eIEAAAAAAACx9AAAHgIUAAAADA7BniY39vfYFACgAyZjZACCiCkxJ6AJ2mA+7piNbuLF+9ucNCpu0BvK6Cew0BMOIEBBAgICQARAgIIEBASACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3,4-dichlorophenyl)-7-[[3-(4-ethylpiperazin-1-yl)-5H-1,2,4-oxadiazol-4-yl]methoxy]-6-methoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3,4-dichlorophenyl)-7-[[3-(4-ethyl-1-piperazinyl)-5H-1,2,4-oxadiazol-4-yl]methoxy]-6-methoxy-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3,4-dichlorophenyl)-7-[[3-(4-ethylpiperazin-1-yl)-5<I>H</I>-1,2,4-oxadiazol-4-yl]methoxy]-6-methoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(3,4-dichlorophenyl)-7-[[3-(4-ethylpiperazin-1-yl)-5H-1,2,4-oxadiazol-4-yl]methoxy]-6-methoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3,4-dichlorophenyl)-7-[[3-(4-ethylpiperazin-1-yl)-5H-1,2,4-oxadiazol-4-yl]methoxy]-6-methoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3,4-dichlorophenyl)-[7-[[3-(4-ethylpiperazino)-5H-1,2,4-oxadiazol-4-yl]methoxy]-6-methoxy-quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27Cl2N7O3/c1-3-31-6-8-32(9-7-31)24-30-36-15-33(24)14-35-22-12-20-17(11-21(22)34-2)23(28-13-27-20)29-16-4-5-18(25)19(26)10-16/h4-5,10-13H,3,6-9,14-15H2,1-2H3,(H,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
IUFRDLKVBDIPIH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
531.1552431

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27Cl2N7O3

> <PUBCHEM_MOLECULAR_WEIGHT>
532.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)C2=NOCN2COC3=C(C=C4C(=C3)N=CN=C4NC5=CC(=C(C=C5)Cl)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)C2=NOCN2COC3=C(C=C4C(=C3)N=CN=C4NC5=CC(=C(C=C5)Cl)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
87.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
531.1552431

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  26  8
10  29  8
12  28  8
12  29  8
22  23  8
22  24  8
23  27  8
24  26  8
25  26  8
25  27  8
25  28  8
30  32  8
30  33  8
32  34  8
33  35  8
34  36  8
35  36  8

$$$$