69895436
  -OEChem-04262411542D

 51 55  0     1  0  0  0  0  0999 V2000
   12.4744    0.5647    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -0.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -2.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106    0.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0221   -2.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -0.9891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.9891    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5961   -2.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0221   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8707    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -2.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7425    0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8592    2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6027    1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7194    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2555    2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5911    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -0.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -1.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871   -2.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2622   -3.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4639   -2.3428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7497   -0.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3187    2.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858   -0.1153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6606    2.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7122    3.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    0.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    3.1245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    0.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.0148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.3708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    2.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  1  0  0  0  0
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  5 19  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 34  1  0  0  0  0
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 11 17  1  0  0  0  0
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 27 30  1  0  0  0  0
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 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69895436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
578

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAAAAAAA8aMECAAAAAACx9AAAHgBAAAABrByhngY39vcIFACgAyZjZACCiCkxIqQJ2CA+7LiNLuLE+duGPCrvwBvK6jew0BMOIEABAgECQABAgAIEAgSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-bromophenyl)-7-(methoxymethyl)-N-phenyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-bromophenyl)-7-(methoxymethyl)-N-phenyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-bromophenyl)-7-(methoxymethyl)-<I>N</I>-phenyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-bromophenyl)-7-(methoxymethyl)-N-phenyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-bromophenyl)-7-(methoxymethyl)-N-phenyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-bromophenyl)-[7-(methoxymethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-yl]-phenyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20BrN3O3/c1-29-13-19-14-30-22-12-21-20(11-23(22)31-19)24(27-15-26-21)28(17-7-3-2-4-8-17)18-9-5-6-16(25)10-18/h2-12,15,19H,13-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XFWAQIDDWVVCCY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
477.06880

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20BrN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
478.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCC1COC2=C(O1)C=C3C(=C2)N=CN=C3N(C4=CC=CC=C4)C5=CC(=CC=C5)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCC1COC2=C(O1)C=C3C(=C2)N=CN=C3N(C4=CC=CC=C4)C5=CC(=CC=C5)Br

> <PUBCHEM_CACTVS_TPSA>
56.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.06880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  11  8
10  13  8
11  17  8
12  13  8
12  15  8
12  16  8
15  17  8
18  21  8
18  22  8
19  23  8
19  24  8
21  26  8
22  27  8
23  28  8
24  29  8
26  30  8
27  30  8
28  31  8
29  31  8
6  15  8
6  20  8
7  16  8
7  20  8
8  14  3

$$$$