52109699
  -OEChem-04262416352D

 62 66  0     0  0  0  0  0  0999 V2000
   11.5942    3.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651   -2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   -3.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425   -3.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1870   -2.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050   -2.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -2.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -2.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761   -4.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481   -3.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -3.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -4.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -5.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246   -4.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -4.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -5.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    2.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    2.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    2.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.7030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    3.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2142    4.5953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    5.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9742    4.5953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 52  1  0  0  0  0
 23 28  1  0  0  0  0
 23 53  1  0  0  0  0
 24 29  2  0  0  0  0
 24 54  1  0  0  0  0
 25 27  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52109699

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEABYAAAACx9AAAHgAAAAAADAzBngYz9vcIFACgAyZiZACCiCkhIqAJmCA+bJiMbqLE+duUNChswBPI6CewwAAOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(azepan-1-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1-azepanyl)-2-[4-(4-methoxyphenyl)-1-piperazinyl]quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(azepan-1-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_NAME>
4-(azepan-1-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(azepan-1-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(azepan-1-yl)-2-[4-(4-methoxyphenyl)piperazino]quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31N5O/c1-31-21-12-10-20(11-13-21)28-16-18-30(19-17-28)25-26-23-9-5-4-8-22(23)24(27-25)29-14-6-2-3-7-15-29/h4-5,8-13H,2-3,6-7,14-19H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GVPCSLCOPKJLJQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
417.25286063

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
417.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)N5CCCCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)N5CCCCCC5

> <PUBCHEM_CACTVS_TPSA>
44.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.25286063

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
17  19  8
19  21  8
19  22  8
20  23  8
20  24  8
21  25  8
22  26  8
23  28  8
24  29  8
25  27  8
26  27  8
28  30  8
29  30  8
5  17  8
5  18  8
6  18  8
6  21  8

$$$$