70471025
  -OEChem-05082417002D

 48 50  0     1  0  0  0  0  0999 V2000
    5.4400   -3.2522    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    0.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    3.3068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -2.7622    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1720   -3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604   -4.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -2.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -1.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -1.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004   -1.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069   -1.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -0.3530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160   -0.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    0.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785   -2.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813   -3.3869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908   -2.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404   -4.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532   -4.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7804   -4.2793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    3.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    4.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    4.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  5 19  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70471025

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
393

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgBAAAABzQzBngY39vcIFACgAyZjZACCiCkxIqAB2CA+7LiNLqLE+NuENCpuwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(1-bromopropyl)-1-piperidyl]-6,7-dimethoxy-quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(1-bromopropyl)-1-piperidinyl]-6,7-dimethoxyquinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(1-bromopropyl)piperidin-1-yl]-6,7-dimethoxyquinazoline

> <PUBCHEM_IUPAC_NAME>
4-[4-(1-bromopropyl)piperidin-1-yl]-6,7-dimethoxyquinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(1-bromanylpropyl)piperidin-1-yl]-6,7-dimethoxy-quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(1-bromopropyl)piperidino]-6,7-dimethoxy-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24BrN3O2/c1-4-14(19)12-5-7-22(8-6-12)18-13-9-16(23-2)17(24-3)10-15(13)20-11-21-18/h9-12,14H,4-8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
HEQUHVXPXCINEX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
393.10519

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24BrN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
394.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1CCN(CC1)C2=NC=NC3=CC(=C(C=C32)OC)OC)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1CCN(CC1)C2=NC=NC3=CC(=C(C=C32)OC)OC)Br

> <PUBCHEM_CACTVS_TPSA>
47.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.10519

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  1  3
14  15  8
15  17  8
15  18  8
17  20  8
18  21  8
20  22  8
21  22  8
5  14  8
5  19  8
6  17  8
6  19  8

$$$$