68863380
  -OEChem-05142404482D

 60 63  0     1  0  0  0  0  0999 V2000
   10.7282    4.3100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1900    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641   -3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -1.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -1.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -3.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -3.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -3.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -3.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    3.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    4.4541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    3.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 23  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 42  1  0  0  0  0
  6 15  2  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 30  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68863380

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAEAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgBQAAABrSzBnwYz9vfIFACgAyZiZACCiCkhIqQJmKA+7LiNLqLE+duENCpu0BvK6jew0BMOIkABAgACQABEgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-bromophenyl)-6,7-dimethoxy-N-methyl-N-[1-(4-piperidyl)ethyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-bromophenyl)-6,7-dimethoxy-N-methyl-N-[1-(4-piperidinyl)ethyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-bromophenyl)-6,7-dimethoxy-<I>N</I>-methyl-<I>N</I>-(1-piperidin-4-ylethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(4-bromophenyl)-6,7-dimethoxy-N-methyl-N-(1-piperidin-4-ylethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-bromophenyl)-6,7-dimethoxy-N-methyl-N-(1-piperidin-4-ylethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]-methyl-[1-(4-piperidyl)ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29BrN4O2/c1-15(16-9-11-26-12-10-16)29(2)24-19-13-21(30-3)22(31-4)14-20(19)27-23(28-24)17-5-7-18(25)8-6-17/h5-8,13-16,26H,9-12H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
BYYCESVLXPXTNC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
484.14739

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29BrN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
485.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCNCC1)N(C)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1CCNCC1)N(C)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.14739

> <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>
15  17  8
17  18  8
17  19  8
18  21  8
19  22  8
21  23  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  30  8
28  30  8
6  15  8
6  20  8
7  18  8
7  20  8
9  14  3

$$$$