68862673
  -OEChem-05191321512D

 58 62  0     0  0  0  0  0  0999 V2000
    2.0000    4.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    3.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0361    1.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2663    2.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4203    2.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764    4.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8540    4.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2364    4.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 21  1  0  0  0  0
  2 31  1  0  0  0  0
  3 24  1  0  0  0  0
  3 33  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 22  1  0  0  0  0
 16 42  1  0  0  0  0
 17 23  2  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 32  2  0  0  0  0
 29 51  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68862673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAEAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgBAAAABrAzBnwYz9vcIFACgAyZiZACCiCkhIqQJmCA+7LiNbqLE+duUNCpuwBvK6jew0BMOIkABAgACQABEgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-bromophenyl)-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-bromophenyl)-6,7-dimethoxy-4-(4-phenyl-1-piperazinyl)quinazoline

> <PUBCHEM_IUPAC_NAME>
2-(4-bromophenyl)-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-bromophenyl)-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-bromophenyl)-6,7-dimethoxy-4-(4-phenylpiperazino)quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H25BrN4O2/c1-32-23-16-21-22(17-24(23)33-2)28-25(18-8-10-19(27)11-9-18)29-26(21)31-14-12-30(13-15-31)20-6-4-3-5-7-20/h3-11,16-17H,12-15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YKDTVHWFRNMLKZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
504.116088

> <PUBCHEM_MOLECULAR_FORMULA>
C26H25BrN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
505.4063

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)N4CCN(CC4)C5=CC=CC=C5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)N4CCN(CC4)C5=CC=CC=C5)OC

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.116088

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
12  14  8
13  16  8
13  17  8
14  15  8
14  18  8
15  20  8
16  22  8
17  23  8
18  21  8
20  24  8
21  24  8
22  26  8
23  26  8
25  27  8
25  28  8
27  29  8
28  30  8
29  32  8
30  32  8
6  12  8
6  19  8
7  15  8
7  19  8

$$$$